2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide

C27H22ClN5O3S — CID 137314817

IUPAC2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2csc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)n2)ccc1O
InChIInChI=1S/C27H22ClN5O3S/c1-36-25-13-17(7-12-24(25)34)15-29-31-26(35)22-16-37-27(30-22)33-23(19-8-10-20(28)11-9-19)14-21(32-33)18-5-3-2-4-6-18/h2-13,15-16,23,34H,14H2,1H3,(H,31,35)/b29-15+
InChIKeyAKHMMBQILYPVFY-WKULSOCRSA-N
MW532.03 g/mol
LogP5.63
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide

2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide (PubChem CID 137314817) has the molecular formula C27H22ClN5O3S and a molecular weight of 532.03 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
PubChem CID137314817
Molecular FormulaC27H22ClN5O3S
Molecular Weight532.03 g/mol
Exact Mass531.11
IUPAC Name2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2csc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)n2)ccc1O
InChIInChI=1S/C27H22ClN5O3S/c1-36-25-13-17(7-12-24(25)34)15-29-31-26(35)22-16-37-27(30-22)33-23(19-8-10-20(28)11-9-19)14-21(32-33)18-5-3-2-4-6-18/h2-13,15-16,23,34H,14H2,1H3,(H,31,35)/b29-15+
InChIKeyAKHMMBQILYPVFY-WKULSOCRSA-N
XLogP5.63
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
CID 3112547
N-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4315527
N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 5335944
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460
N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 27273244
N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
CID 40911298
4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
CID 3808856
N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 3774407
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
5-chloro-N-[4-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methoxybenzamide
CID 23635658
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide (CID 137314817) is 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2csc(N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)n2)ccc1O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The InChIKey is AKHMMBQILYPVFY-WKULSOCRSA-N. The full InChI is InChI=1S/C27H22ClN5O3S/c1-36-25-13-17(7-12-24(25)34)15-29-31-26(35)22-16-37-27(30-22)33-23(19-8-10-20(28)11-9-19)14-21(32-33)18-5-3-2-4-6-18/h2-13,15-16,23,34H,14H2,1H3,(H,31,35)/b29-15+.
What are the key properties of 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide has a molecular weight of 532.03 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137314817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).