(2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C29H22ClN5O2S — CID 44589116

IUPAC(2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(Cl)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H22ClN5O2S/c1-19-26(28(37)35(33(19)2)23-11-7-4-8-12-23)32-27(36)24(17-31)29-34(22-9-5-3-6-10-22)25(18-38-29)20-13-15-21(30)16-14-20/h3-16,18H,1-2H3,(H,32,36)/b29-24-
InChIKeyMNFCEJMZJRFIGH-OLFWJLLRSA-N
MW540.05 g/mol
LogP6.06
Rot. Bonds5

About (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

(2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 44589116) has the molecular formula C29H22ClN5O2S and a molecular weight of 540.05 g/mol. Its IUPAC name is (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID44589116
Molecular FormulaC29H22ClN5O2S
Molecular Weight540.05 g/mol
Exact Mass539.12
IUPAC Name(2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(Cl)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H22ClN5O2S/c1-19-26(28(37)35(33(19)2)23-11-7-4-8-12-23)32-27(36)24(17-31)29-34(22-9-5-3-6-10-22)25(18-38-29)20-13-15-21(30)16-14-20/h3-16,18H,1-2H3,(H,32,36)/b29-24-
InChIKeyMNFCEJMZJRFIGH-OLFWJLLRSA-N
XLogP6.06
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 44589116) is (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(Cl)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is MNFCEJMZJRFIGH-OLFWJLLRSA-N. The full InChI is InChI=1S/C29H22ClN5O2S/c1-19-26(28(37)35(33(19)2)23-11-7-4-8-12-23)32-27(36)24(17-31)29-34(22-9-5-3-6-10-22)25(18-38-29)20-13-15-21(30)16-14-20/h3-16,18H,1-2H3,(H,32,36)/b29-24-.
What are the key properties of (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
(2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 540.05 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 44589116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).