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

C17H14N4S3 — CID 51393692

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile
SMILESCc1nc(CSc2nsc(C/C=N/c3ccccc3)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/h2-6,8,10H,7,11H2,1H3/b19-8+
InChIKeyICDURYGDTHTSDO-UFWORHAWSA-N
MW370.53 g/mol
LogP5.02
Rot. Bonds6

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

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile (PubChem CID 51393692) has the molecular formula C17H14N4S3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile
PubChem CID51393692
Molecular FormulaC17H14N4S3
Molecular Weight370.53 g/mol
Exact Mass370.04
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile
SMILESCc1nc(CSc2nsc(C/C=N/c3ccccc3)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/h2-6,8,10H,7,11H2,1H3/b19-8+
InChIKeyICDURYGDTHTSDO-UFWORHAWSA-N
XLogP5.02
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile (CID 51393692) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile is Cc1nc(CSc2nsc(C/C=N/c3ccccc3)c2C#N)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is ICDURYGDTHTSDO-UFWORHAWSA-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/h2-6,8,10H,7,11H2,1H3/b19-8+.
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 370.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(2-phenyliminoethyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 51393692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).