2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile

C19H18N4O3S2 — CID 2998101

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=C(O)CSc3nccn3C)n2)cc1OC
InChIInChI=1S/C19H18N4O3S2/c1-23-7-6-21-19(23)28-11-15(24)13(9-20)18-22-14(10-27-18)12-4-5-16(25-2)17(8-12)26-3/h4-8,10,24H,11H2,1-3H3
InChIKeyNZHFSGBXQZQSNV-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile (PubChem CID 2998101) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile
PubChem CID2998101
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=C(O)CSc3nccn3C)n2)cc1OC
InChIInChI=1S/C19H18N4O3S2/c1-23-7-6-21-19(23)28-11-15(24)13(9-20)18-22-14(10-27-18)12-4-5-16(25-2)17(8-12)26-3/h4-8,10,24H,11H2,1-3H3
InChIKeyNZHFSGBXQZQSNV-UHFFFAOYSA-N
XLogP4.15
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile 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 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile (CID 2998101) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile is COc1ccc(-c2csc(C(C#N)=C(O)CSc3nccn3C)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
The InChIKey is NZHFSGBXQZQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-23-7-6-21-19(23)28-11-15(24)13(9-20)18-22-14(10-27-18)12-4-5-16(25-2)17(8-12)26-3/h4-8,10,24H,11H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile has a molecular weight of 414.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 2998101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).