[(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea

C29H23N5O2S — CID 170835647

IUPAC[(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=N/NC(N)=S)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C29H23N5O2S/c1-19-11-13-20(14-12-19)27-22(18-34(33-27)23-8-3-2-4-9-23)15-16-25(31-32-29(30)37)24-17-21-7-5-6-10-26(21)36-28(24)35/h2-18H,1H3,(H3,30,32,37)/b16-15+,31-25-
InChIKeyMUMHNHSNSYPAIR-ZBCPPADHSA-N
MW505.60 g/mol
LogP5.20
Rot. Bonds6

About [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea

[(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea (PubChem CID 170835647) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea
PubChem CID170835647
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name[(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=N/NC(N)=S)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C29H23N5O2S/c1-19-11-13-20(14-12-19)27-22(18-34(33-27)23-8-3-2-4-9-23)15-16-25(31-32-29(30)37)24-17-21-7-5-6-10-26(21)36-28(24)35/h2-18H,1H3,(H3,30,32,37)/b16-15+,31-25-
InChIKeyMUMHNHSNSYPAIR-ZBCPPADHSA-N
XLogP5.20
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
CID 53491316
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4541830
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2107868
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea?
The IUPAC name of [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea (CID 170835647) is [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=N/NC(N)=S)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea?
The InChIKey is MUMHNHSNSYPAIR-ZBCPPADHSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-19-11-13-20(14-12-19)27-22(18-34(33-27)23-8-3-2-4-9-23)15-16-25(31-32-29(30)37)24-17-21-7-5-6-10-26(21)36-28(24)35/h2-18H,1H3,(H3,30,32,37)/b16-15+,31-25-.
What are the key properties of [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea?
[(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea has a molecular weight of 505.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(2-oxochromen-3-yl)prop-2-enylidene]amino]thiourea is sourced from PubChem (CID 170835647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).