N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

C12H9N5O4S3 — CID 100974632

IUPACN-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESNc1nc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cs1
InChIInChI=1S/C12H9N5O4S3/c13-11-14-9(5-22-11)10-6-23-12(15-10)16-24(20,21)8-3-1-2-7(4-8)17(18)19/h1-6H,(H2,13,14)(H,15,16)
InChIKeyPEEHJMAGEGZPDR-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.56
Rot. Bonds5

About N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 100974632) has the molecular formula C12H9N5O4S3 and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
PubChem CID100974632
Molecular FormulaC12H9N5O4S3
Molecular Weight383.44 g/mol
Exact Mass382.98
IUPAC NameN-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESNc1nc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cs1
InChIInChI=1S/C12H9N5O4S3/c13-11-14-9(5-22-11)10-6-23-12(15-10)16-24(20,21)8-3-1-2-7(4-8)17(18)19/h1-6H,(H2,13,14)(H,15,16)
InChIKeyPEEHJMAGEGZPDR-UHFFFAOYSA-N
XLogP2.56
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide 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-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 100974636
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
CID 90626956
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
N-[2-methoxy-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 2463959
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
CID 4060858
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (CID 100974632) is N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is Nc1nc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cs1.
What is the InChIKey of N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is PEEHJMAGEGZPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S3/c13-11-14-9(5-22-11)10-6-23-12(15-10)16-24(20,21)8-3-1-2-7(4-8)17(18)19/h1-6H,(H2,13,14)(H,15,16).
What are the key properties of N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 383.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100974632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).