benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole

C67H96N6O2S2 — CID 158039853

IUPACbenzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1
InChIInChI=1S/C10H8.C9H11N.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.8C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;8*1-2/h1-8H;1-4,10H,5-7H2;1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;8*1-2H3
InChIKeyFIFHZOVZHNLBRN-UHFFFAOYSA-N
MW1081.68 g/mol
LogP20.48
Rot. Bonds

About benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole

benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole (PubChem CID 158039853) has the molecular formula C67H96N6O2S2 and a molecular weight of 1081.68 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
PubChem CID158039853
Molecular FormulaC67H96N6O2S2
Molecular Weight1081.68 g/mol
Exact Mass1080.70
IUPAC Namebenzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1
InChIInChI=1S/C10H8.C9H11N.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.8C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;8*1-2/h1-8H;1-4,10H,5-7H2;1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;8*1-2H3
InChIKeyFIFHZOVZHNLBRN-UHFFFAOYSA-N
XLogP20.48
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.68
LogP ≤ 520.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[2-(4-Aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
CID 70169879
6-(1,3-benzodioxol-5-yl)-N-(2,2-dimethylpropyl)quinazolin-4-amine;6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 157576622
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
methane;3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157830930
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
CID 158123018
5-Tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
CID 158647295
1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
CID 158815841
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 159150350
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 159236063
1H-benzimidazole;1,3-benzodioxole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 159299315
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 159446778

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole (CID 158039853) is benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole.
What is the SMILES notation for benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The canonical SMILES for benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1.
What is the InChIKey of benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The InChIKey is FIFHZOVZHNLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H11N.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.8C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;8*1-2/h1-8H;1-4,10H,5-7H2;1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;8*1-2H3.
What are the key properties of benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole has a molecular weight of 1081.68 g/mol, XLogP of 20.48, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole is sourced from PubChem (CID 158039853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).