4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H22ClN5OS — CID 4180719

IUPAC4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2c(-c3ccccc3)csc2=NN=Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H22ClN5OS/c1-19-25(26(34)33(31(19)2)22-14-7-4-8-15-22)32-24(20-11-5-3-6-12-20)18-35-27(32)30-29-17-21-13-9-10-16-23(21)28/h3-18H,1-2H3
InChIKeyLARVJBUXMSAFPC-UHFFFAOYSA-N
MW500.03 g/mol
LogP5.59
Rot. Bonds5

About 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4180719) has the molecular formula C27H22ClN5OS and a molecular weight of 500.03 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID4180719
Molecular FormulaC27H22ClN5OS
Molecular Weight500.03 g/mol
Exact Mass499.12
IUPAC Name4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2c(-c3ccccc3)csc2=NN=Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H22ClN5OS/c1-19-25(26(34)33(31(19)2)22-14-7-4-8-15-22)32-24(20-11-5-3-6-12-20)18-35-27(32)30-29-17-21-13-9-10-16-23(21)28/h3-18H,1-2H3
InChIKeyLARVJBUXMSAFPC-UHFFFAOYSA-N
XLogP5.59
TPSA56.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
4-[[3-(4-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 34909125
4-[(E)-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 137295298
2-[(Z)-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136911200
4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 10389493
4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135713273
4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23848301
1,5-dimethyl-2-phenyl-4-[[4-phenyl-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-ylidene]amino]pyrazol-3-one
CID 23960496
(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine
CID 6017220
(E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine
CID 118734039
2-[(E)-[(Z)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]-6-propylphenol
CID 137244941
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4180719) is 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2c(-c3ccccc3)csc2=NN=Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is LARVJBUXMSAFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5OS/c1-19-25(26(34)33(31(19)2)22-14-7-4-8-15-22)32-24(20-11-5-3-6-12-20)18-35-27(32)30-29-17-21-13-9-10-16-23(21)28/h3-18H,1-2H3.
What are the key properties of 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 500.03 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-phenyl-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4180719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).