2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

C14H12N2O2S2 — CID 81273093

IUPAC2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(Sc2nc(C)c(CC(=O)O)s2)ccc1C#N
InChIInChI=1S/C14H12N2O2S2/c1-8-5-11(4-3-10(8)7-15)19-14-16-9(2)12(20-14)6-13(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyVWYPTAHZVZLGLK-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.41
Rot. Bonds4

About 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 81273093) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID81273093
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(Sc2nc(C)c(CC(=O)O)s2)ccc1C#N
InChIInChI=1S/C14H12N2O2S2/c1-8-5-11(4-3-10(8)7-15)19-14-16-9(2)12(20-14)6-13(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyVWYPTAHZVZLGLK-UHFFFAOYSA-N
XLogP3.41
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-cyano-5-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62307571
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 28600842
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64588953
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 66355067
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114474931
2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 65272223
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 81273093) is 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1cc(Sc2nc(C)c(CC(=O)O)s2)ccc1C#N.
What is the InChIKey of 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VWYPTAHZVZLGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-8-5-11(4-3-10(8)7-15)19-14-16-9(2)12(20-14)6-13(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 304.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 81273093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).