ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine

C167H245N15O12S5 — CID 158027113

IUPACethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2c(s1)CNCC2.CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2c(c1)CC(=O)O2.CC(C)c1ccc2c(c1)COC2=O.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2ncsc2n1.CC(C)c1ccc2ocnc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1ccnc2cnoc12.CC(C)c1coc2cccnc12.CC(C)c1nc2c(s1)CNCC2
InChIInChI=1S/2C11H12O2.C10H11NO2.5C10H11NO.C10H15NS.2C10H11NS.C9H10N2O.C9H14N2S.C9H10N2S.14C2H6/c1-7(2)8-3-4-10-9(5-8)6-13-11(10)12;1-7(2)8-3-4-10-9(5-8)6-11(12)13-10;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-6-12-9-4-3-5-11-10(8)9;1-7(2)9-5-8-3-4-11-6-10(8)12-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-3-4-10-8-5-11-12-9(7)8;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)7-3-4-8-9(11-7)12-5-10-8;14*1-2/h2*3-5,7H,6H2,1-2H3;3-6H,1-2H3,(H,11,12);5*3-7H,1-2H3;5,7,11H,3-4,6H2,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;6,10H,3-5H2,1-2H3;3-6H,1-2H3;14*1-2H3
InChIKeyFGSRQGZMVMWNPW-UHFFFAOYSA-N
MW2815.22 g/mol
LogP52.55
Rot. Bonds14

About ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine

ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 158027113) has the molecular formula C167H245N15O12S5 and a molecular weight of 2815.22 g/mol. Its IUPAC name is ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Nameethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
PubChem CID158027113
Molecular FormulaC167H245N15O12S5
Molecular Weight2815.22 g/mol
Exact Mass2812.76
IUPAC Nameethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2c(s1)CNCC2.CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2c(c1)CC(=O)O2.CC(C)c1ccc2c(c1)COC2=O.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2ncsc2n1.CC(C)c1ccc2ocnc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1ccnc2cnoc12.CC(C)c1coc2cccnc12.CC(C)c1nc2c(s1)CNCC2
InChIInChI=1S/2C11H12O2.C10H11NO2.5C10H11NO.C10H15NS.2C10H11NS.C9H10N2O.C9H14N2S.C9H10N2S.14C2H6/c1-7(2)8-3-4-10-9(5-8)6-13-11(10)12;1-7(2)8-3-4-10-9(5-8)6-11(12)13-10;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-6-12-9-4-3-5-11-10(8)9;1-7(2)9-5-8-3-4-11-6-10(8)12-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-3-4-10-8-5-11-12-9(7)8;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)7-3-4-8-9(11-7)12-5-10-8;14*1-2/h2*3-5,7H,6H2,1-2H3;3-6H,1-2H3,(H,11,12);5*3-7H,1-2H3;5,7,11H,3-4,6H2,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;6,10H,3-5H2,1-2H3;3-6H,1-2H3;14*1-2H3
InChIKeyFGSRQGZMVMWNPW-UHFFFAOYSA-N
XLogP52.55
TPSA356.18 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002815.22
LogP ≤ 552.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine (CID 158027113) is ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2c(s1)CNCC2.CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2c(c1)CC(=O)O2.CC(C)c1ccc2c(c1)COC2=O.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2ncsc2n1.CC(C)c1ccc2ocnc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1ccnc2cnoc12.CC(C)c1coc2cccnc12.CC(C)c1nc2c(s1)CNCC2.
What is the InChIKey of ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is FGSRQGZMVMWNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O2.C10H11NO2.5C10H11NO.C10H15NS.2C10H11NS.C9H10N2O.C9H14N2S.C9H10N2S.14C2H6/c1-7(2)8-3-4-10-9(5-8)6-13-11(10)12;1-7(2)8-3-4-10-9(5-8)6-11(12)13-10;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-6-12-9-4-3-5-11-10(8)9;1-7(2)9-5-8-3-4-11-6-10(8)12-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-3-4-10-8-5-11-12-9(7)8;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-6(2)7-3-4-8-9(11-7)12-5-10-8;14*1-2/h2*3-5,7H,6H2,1-2H3;3-6H,1-2H3,(H,11,12);5*3-7H,1-2H3;5,7,11H,3-4,6H2,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;6,10H,3-5H2,1-2H3;3-6H,1-2H3;14*1-2H3.
What are the key properties of ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine?
ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 2815.22 g/mol, XLogP of 52.55, 14 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-3H-1-benzofuran-2-one;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;3-propan-2-ylfuro[3,2-b]pyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine;5-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 158027113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).