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

C19H18N4O3S2 — CID 135415422

IUPAC(Z)-2-[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/b15-13-
InChIKeyNZHFSGBXQZQSNV-SQFISAMPSA-N
MW414.51 g/mol
LogP4.15
Rot. Bonds7

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

(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile (PubChem CID 135415422) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile
PubChem CID135415422
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name(Z)-2-[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/b15-13-
InChIKeyNZHFSGBXQZQSNV-SQFISAMPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile (CID 135415422) is (Z)-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 (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-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 (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
The InChIKey is NZHFSGBXQZQSNV-SQFISAMPSA-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/b15-13-.
What are the key properties of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-(1-methylimidazol-2-yl)sulfanylbut-2-enenitrile?
(Z)-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 (Z)-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 135415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).