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

C33H29N9O2S2 — CID 137228682

IUPAC4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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(c2ccccc2)C2=C(CCC(=NNC(=O)c4sc(=S)n(-c5ccccc5)c4N)C2)N3)cc1
InChIInChI=1S/C33H29N9O2S2/c1-19-12-14-21(15-13-19)36-38-26-30-35-25-17-16-22(18-24(25)27(42(30)40-31(26)43)20-8-4-2-5-9-20)37-39-32(44)28-29(34)41(33(45)46-28)23-10-6-3-7-11-23/h2-15,27,35H,16-18,34H2,1H3,(H,39,44)(H,40,43)/b37-22?,38-36+
InChIKeyBPPKMTHXDCJSSF-JCPNDOGNSA-N
MW647.79 g/mol
LogP7.30
Rot. Bonds6

About 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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 137228682) has the molecular formula C33H29N9O2S2 and a molecular weight of 647.79 g/mol. Its IUPAC name is 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID137228682
Molecular FormulaC33H29N9O2S2
Molecular Weight647.79 g/mol
Exact Mass647.19
IUPAC Name4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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(c2ccccc2)C2=C(CCC(=NNC(=O)c4sc(=S)n(-c5ccccc5)c4N)C2)N3)cc1
InChIInChI=1S/C33H29N9O2S2/c1-19-12-14-21(15-13-19)36-38-26-30-35-25-17-16-22(18-24(25)27(42(30)40-31(26)43)20-8-4-2-5-9-20)37-39-32(44)28-29(34)41(33(45)46-28)23-10-6-3-7-11-23/h2-15,27,35H,16-18,34H2,1H3,(H,39,44)(H,40,43)/b37-22?,38-36+
InChIKeyBPPKMTHXDCJSSF-JCPNDOGNSA-N
XLogP7.30
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 57.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 137228682) is 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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(c2ccccc2)C2=C(CCC(=NNC(=O)c4sc(=S)n(-c5ccccc5)c4N)C2)N3)cc1.
What is the InChIKey of 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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 BPPKMTHXDCJSSF-JCPNDOGNSA-N. The full InChI is InChI=1S/C33H29N9O2S2/c1-19-12-14-21(15-13-19)36-38-26-30-35-25-17-16-22(18-24(25)27(42(30)40-31(26)43)20-8-4-2-5-9-20)37-39-32(44)28-29(34)41(33(45)46-28)23-10-6-3-7-11-23/h2-15,27,35H,16-18,34H2,1H3,(H,39,44)(H,40,43)/b37-22?,38-36+.
What are the key properties of 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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 647.79 g/mol, XLogP of 7.30, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-[(4-methylphenyl)diazenyl]-2-oxo-9-phenyl-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 137228682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).