(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile

C19H12Cl2N2OS — CID 135691138

IUPAC(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
SMILESN#C/C(=C(/O)C(Cl)c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H12Cl2N2OS/c20-14-8-6-12(7-9-14)16-11-25-19(23-16)15(10-22)18(24)17(21)13-4-2-1-3-5-13/h1-9,11,17,24H/b18-15-
InChIKeyLLMWZYDTLKXQQC-SDXDJHTJSA-N
MW387.29 g/mol
LogP6.24
Rot. Bonds4

About (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile

(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile (PubChem CID 135691138) has the molecular formula C19H12Cl2N2OS and a molecular weight of 387.29 g/mol. Its IUPAC name is (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
PubChem CID135691138
Molecular FormulaC19H12Cl2N2OS
Molecular Weight387.29 g/mol
Exact Mass386.00
IUPAC Name(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
SMILESN#C/C(=C(/O)C(Cl)c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H12Cl2N2OS/c20-14-8-6-12(7-9-14)16-11-25-19(23-16)15(10-22)18(24)17(21)13-4-2-1-3-5-13/h1-9,11,17,24H/b18-15-
InChIKeyLLMWZYDTLKXQQC-SDXDJHTJSA-N
XLogP6.24
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.29
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile
CID 136777638
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135847071
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 6259817
(2E)-4-(4-chlorophenyl)-N-(2-fluoroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6257271
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 27394978
4-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 10130961
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 5262366

Frequently Asked Questions

What is the IUPAC name of (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile?
The IUPAC name of (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile (CID 135691138) is (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile.
What is the SMILES notation for (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile?
The canonical SMILES for (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile is N#C/C(=C(/O)C(Cl)c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile?
The InChIKey is LLMWZYDTLKXQQC-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H12Cl2N2OS/c20-14-8-6-12(7-9-14)16-11-25-19(23-16)15(10-22)18(24)17(21)13-4-2-1-3-5-13/h1-9,11,17,24H/b18-15-.
What are the key properties of (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile?
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile has a molecular weight of 387.29 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile is sourced from PubChem (CID 135691138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).