(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C16H14N6OS2 — CID 8944180

IUPAC(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2nnnn2-c2ccccc2C)n1
InChIInChI=1S/C16H14N6OS2/c1-10-5-3-4-6-13(10)22-16(19-20-21-22)25-9-14(23)12(7-17)15-18-11(2)8-24-15/h3-6,8,12H,9H2,1-2H3/t12-/m0/s1
InChIKeyINNMLOVJKKYGGY-LBPRGKRZSA-N
MW370.46 g/mol
LogP2.70
Rot. Bonds6

About (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8944180) has the molecular formula C16H14N6OS2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID8944180
Molecular FormulaC16H14N6OS2
Molecular Weight370.46 g/mol
Exact Mass370.07
IUPAC Name(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2nnnn2-c2ccccc2C)n1
InChIInChI=1S/C16H14N6OS2/c1-10-5-3-4-6-13(10)22-16(19-20-21-22)25-9-14(23)12(7-17)15-18-11(2)8-24-15/h3-6,8,12H,9H2,1-2H3/t12-/m0/s1
InChIKeyINNMLOVJKKYGGY-LBPRGKRZSA-N
XLogP2.70
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8941301
(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9066428
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 9064566
(2R)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9208010
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809332
4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 135558746
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
CID 40718152

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8944180) is (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2-c2ccccc2C)n1.
What is the InChIKey of (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is INNMLOVJKKYGGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14N6OS2/c1-10-5-3-4-6-13(10)22-16(19-20-21-22)25-9-14(23)12(7-17)15-18-11(2)8-24-15/h3-6,8,12H,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 370.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).