N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide

C24H17N5O5S — CID 69216958

IUPACN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)c4cscn4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H17N5O5S/c1-34-22-9-14(3-7-21(22)29(32)33)13-2-5-16-18(8-13)27-17-6-4-15(10-19(17)28-23(16)30)26-24(31)20-11-35-12-25-20/h2-12,27H,1H3,(H,26,31)(H,28,30)
InChIKeyURXOFGGBCXHXFR-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.29
Rot. Bonds5

About N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 69216958) has the molecular formula C24H17N5O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID69216958
Molecular FormulaC24H17N5O5S
Molecular Weight487.50 g/mol
Exact Mass487.10
IUPAC NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)c4cscn4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H17N5O5S/c1-34-22-9-14(3-7-21(22)29(32)33)13-2-5-16-18(8-13)27-17-6-4-15(10-19(17)28-23(16)30)26-24(31)20-11-35-12-25-20/h2-12,27H,1H3,(H,26,31)(H,28,30)
InChIKeyURXOFGGBCXHXFR-UHFFFAOYSA-N
XLogP5.29
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-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 N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide (CID 69216958) is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide is COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)c4cscn4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is URXOFGGBCXHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O5S/c1-34-22-9-14(3-7-21(22)29(32)33)13-2-5-16-18(8-13)27-17-6-4-15(10-19(17)28-23(16)30)26-24(31)20-11-35-12-25-20/h2-12,27H,1H3,(H,26,31)(H,28,30).
What are the key properties of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide?
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 69216958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).