2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole

C29H36F2N2O3S2 — CID 168898687

IUPAC2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cccc2c1OC(F)(F)O2.CCOc1ccc2nc(C(C)C)sc2c1.Cc1cnc(C(C)C)s1
InChIInChI=1S/C12H15NOS.C10H10F2O2.C7H11NS/c1-4-14-9-5-6-10-11(7-9)15-12(13-10)8(2)3;1-6(2)7-4-3-5-8-9(7)14-10(11,12)13-8;1-5(2)7-8-4-6(3)9-7/h5-8H,4H2,1-3H3;3-6H,1-2H3;4-5H,1-3H3
InChIKeyPSRKBOCTWQSMDL-UHFFFAOYSA-N
MW562.75 g/mol
LogP9.52
Rot. Bonds5

About 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole

2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole (PubChem CID 168898687) has the molecular formula C29H36F2N2O3S2 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole
PubChem CID168898687
Molecular FormulaC29H36F2N2O3S2
Molecular Weight562.75 g/mol
Exact Mass562.21
IUPAC Name2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1cccc2c1OC(F)(F)O2.CCOc1ccc2nc(C(C)C)sc2c1.Cc1cnc(C(C)C)s1
InChIInChI=1S/C12H15NOS.C10H10F2O2.C7H11NS/c1-4-14-9-5-6-10-11(7-9)15-12(13-10)8(2)3;1-6(2)7-4-3-5-8-9(7)14-10(11,12)13-8;1-5(2)7-8-4-6(3)9-7/h5-8H,4H2,1-3H3;3-6H,1-2H3;4-5H,1-3H3
InChIKeyPSRKBOCTWQSMDL-UHFFFAOYSA-N
XLogP9.52
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-6-methoxy-1,3-benzothiazole
CID 155548417
(E)-1-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimine
CID 72163303
2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole
CID 121457824
2-[4-(4-Propan-2-yloxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-1,3-benzothiazole
CID 121457854
2-[4-(4-Ethoxy-3-pyridinyl)butyl]-5-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 121457912
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448048
6-Methoxy-2-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3-benzothiazole
CID 102459680
1-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimine
CID 172022157
2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 137477217
cumene;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1,3-thiazole
CID 157578596
Tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane
CID 159844710
2-[(E)-2-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide
CID 160477651

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole (CID 168898687) is 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole is CC(C)c1cccc2c1OC(F)(F)O2.CCOc1ccc2nc(C(C)C)sc2c1.Cc1cnc(C(C)C)s1.
What is the InChIKey of 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
The InChIKey is PSRKBOCTWQSMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS.C10H10F2O2.C7H11NS/c1-4-14-9-5-6-10-11(7-9)15-12(13-10)8(2)3;1-6(2)7-4-3-5-8-9(7)14-10(11,12)13-8;1-5(2)7-8-4-6(3)9-7/h5-8H,4H2,1-3H3;3-6H,1-2H3;4-5H,1-3H3.
What are the key properties of 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole?
2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole has a molecular weight of 562.75 g/mol, XLogP of 9.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;6-ethoxy-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 168898687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).