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

C29H22BrN5O2S — CID 44564042

IUPAC(2Z)-2-[4-(4-bromophenyl)-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(Br)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H22BrN5O2S/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-
InChIKeySCOLVYXCESBDCQ-OLFWJLLRSA-N
MW584.50 g/mol
LogP6.17
Rot. Bonds5

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

(2Z)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 44564042) has the molecular formula C29H22BrN5O2S and a molecular weight of 584.50 g/mol. Its IUPAC name is (2Z)-2-[4-(4-bromophenyl)-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-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID44564042
Molecular FormulaC29H22BrN5O2S
Molecular Weight584.50 g/mol
Exact Mass583.07
IUPAC Name(2Z)-2-[4-(4-bromophenyl)-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(Br)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H22BrN5O2S/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-
InChIKeySCOLVYXCESBDCQ-OLFWJLLRSA-N
XLogP6.17
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 56.17
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-bromophenyl)-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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Related Compounds

2-[(4-bromobenzyl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 2226940
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1556996
(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
Erg6 inhibitor H55
CID 171378575
4-[4-(4-Bromophenyl)-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 177652612
(5E)-5-(4-Bromobenzylidene)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-YL)-2-thioxo-1,3-thiazolidin-4-one
CID 1640588
N-methyl(Z)-[(S)-5-{[(p-bromophenyl)methyl]carbonylamino}-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]cyanoacetamide
CID 40884385
4-[2-(4-Bromophenyl)imino-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]benzonitrile
CID 177649582
4-[4-(4-Bromophenyl)-2-(4-bromophenyl)imino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 177660487
(5Z)-5-(4-bromobenzylidene)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 1640586
4-[Bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 162488065
(2Z)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2(3H)-ylidene]-2-cyano-N-(2-fluorophenyl)ethanamide
CID 16440486

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(4-bromophenyl)-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-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 44564042) is (2Z)-2-[4-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2Z)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is SCOLVYXCESBDCQ-OLFWJLLRSA-N. The full InChI is InChI=1S/C29H22BrN5O2S/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-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
(2Z)-2-[4-(4-bromophenyl)-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 584.50 g/mol, XLogP of 6.17, 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-bromophenyl)-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 44564042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).