4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C33H28ClN9O2S2 — CID 137228641

IUPAC4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(/N=N/c2c3n([nH]c2=O)C(c2ccc(Cl)cc2)C2=C(CCC(=NNC(=O)c4sc(=S)n(-c5ccccc5)c4N)C2)N3)cc1
InChIInChI=1S/C33H28ClN9O2S2/c1-18-7-13-21(14-8-18)37-39-26-30-36-25-16-15-22(17-24(25)27(43(30)41-31(26)44)19-9-11-20(34)12-10-19)38-40-32(45)28-29(35)42(33(46)47-28)23-5-3-2-4-6-23/h2-14,27,36H,15-17,35H2,1H3,(H,40,45)(H,41,44)/b38-22?,39-37+
InChIKeyPGBZAUUQMWKAML-YWYWRQGPSA-N
MW682.24 g/mol
LogP7.96
Rot. Bonds6

About 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 137228641) has the molecular formula C33H28ClN9O2S2 and a molecular weight of 682.24 g/mol. Its IUPAC name is 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID137228641
Molecular FormulaC33H28ClN9O2S2
Molecular Weight682.24 g/mol
Exact Mass681.15
IUPAC Name4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(/N=N/c2c3n([nH]c2=O)C(c2ccc(Cl)cc2)C2=C(CCC(=NNC(=O)c4sc(=S)n(-c5ccccc5)c4N)C2)N3)cc1
InChIInChI=1S/C33H28ClN9O2S2/c1-18-7-13-21(14-8-18)37-39-26-30-36-25-16-15-22(17-24(25)27(43(30)41-31(26)44)19-9-11-20(34)12-10-19)38-40-32(45)28-29(35)42(33(46)47-28)23-5-3-2-4-6-23/h2-14,27,36H,15-17,35H2,1H3,(H,40,45)(H,41,44)/b38-22?,39-37+
InChIKeyPGBZAUUQMWKAML-YWYWRQGPSA-N
XLogP7.96
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.24
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 137228641) is 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(/N=N/c2c3n([nH]c2=O)C(c2ccc(Cl)cc2)C2=C(CCC(=NNC(=O)c4sc(=S)n(-c5ccccc5)c4N)C2)N3)cc1.
What is the InChIKey of 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is PGBZAUUQMWKAML-YWYWRQGPSA-N. The full InChI is InChI=1S/C33H28ClN9O2S2/c1-18-7-13-21(14-8-18)37-39-26-30-36-25-16-15-22(17-24(25)27(43(30)41-31(26)44)19-9-11-20(34)12-10-19)38-40-32(45)28-29(35)42(33(46)47-28)23-5-3-2-4-6-23/h2-14,27,36H,15-17,35H2,1H3,(H,40,45)(H,41,44)/b38-22?,39-37+.
What are the key properties of 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 682.24 g/mol, XLogP of 7.96, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 137228641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).