3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C19H14N2OS2 — CID 86981908

IUPAC3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cc3c(s2)-c2ccccc2CC3)n1
InChIInChI=1S/C19H14N2OS2/c1-11-10-23-19(21-11)15(9-20)17(22)16-8-13-7-6-12-4-2-3-5-14(12)18(13)24-16/h2-5,8,10,15H,6-7H2,1H3
InChIKeyCVRPOBKDXFMVKF-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.77
Rot. Bonds3

About 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 86981908) has the molecular formula C19H14N2OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID86981908
Molecular FormulaC19H14N2OS2
Molecular Weight350.47 g/mol
Exact Mass350.05
IUPAC Name3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cc3c(s2)-c2ccccc2CC3)n1
InChIInChI=1S/C19H14N2OS2/c1-11-10-23-19(21-11)15(9-20)17(22)16-8-13-7-6-12-4-2-3-5-14(12)18(13)24-16/h2-5,8,10,15H,6-7H2,1H3
InChIKeyCVRPOBKDXFMVKF-UHFFFAOYSA-N
XLogP4.77
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981862
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 86981908) is 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2cc3c(s2)-c2ccccc2CC3)n1.
What is the InChIKey of 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is CVRPOBKDXFMVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS2/c1-11-10-23-19(21-11)15(9-20)17(22)16-8-13-7-6-12-4-2-3-5-14(12)18(13)24-16/h2-5,8,10,15H,6-7H2,1H3.
What are the key properties of 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 350.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 86981908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).