5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile

C17H14N4S3 — CID 6310421

IUPAC5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1nc(CSc2nsc(/C=C/Nc3ccccc3)c2C#N)cs1
InChIInChI=1S/C17H14N4S3/c1-12-20-14(10-22-12)11-23-17-15(9-18)16(24-21-17)7-8-19-13-5-3-2-4-6-13/h2-8,10,19H,11H2,1H3/b8-7+
InChIKeyNMUUOQUZXLMABN-BQYQJAHWSA-N
MW370.53 g/mol
LogP5.15
Rot. Bonds6

About 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile

5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 6310421) has the molecular formula C17H14N4S3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID6310421
Molecular FormulaC17H14N4S3
Molecular Weight370.53 g/mol
Exact Mass370.04
IUPAC Name5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1nc(CSc2nsc(/C=C/Nc3ccccc3)c2C#N)cs1
InChIInChI=1S/C17H14N4S3/c1-12-20-14(10-22-12)11-23-17-15(9-18)16(24-21-17)7-8-19-13-5-3-2-4-6-13/h2-8,10,19H,11H2,1H3/b8-7+
InChIKeyNMUUOQUZXLMABN-BQYQJAHWSA-N
XLogP5.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile
CID 51393692
4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 4858805
4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 7491705
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607082
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 3293423
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672
2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 23540297
5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile
CID 134103620
2-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 972372
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 43299423

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile (CID 6310421) is 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile is Cc1nc(CSc2nsc(/C=C/Nc3ccccc3)c2C#N)cs1.
What is the InChIKey of 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is NMUUOQUZXLMABN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14N4S3/c1-12-20-14(10-22-12)11-23-17-15(9-18)16(24-21-17)7-8-19-13-5-3-2-4-6-13/h2-8,10,19H,11H2,1H3/b8-7+.
What are the key properties of 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile?
5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 370.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-anilinoethenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 6310421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).