N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

C12H6ClN3O4S — CID 958637

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nc2c(Cl)cccc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H6ClN3O4S/c13-6-2-1-3-8-10(6)14-12(21-8)15-11(17)7-4-5-9(20-7)16(18)19/h1-5H,(H,14,15,17)
InChIKeyJBTMPOGBTOJYHS-UHFFFAOYSA-N
MW323.72 g/mol
LogP3.70
Rot. Bonds3

About N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 958637) has the molecular formula C12H6ClN3O4S and a molecular weight of 323.72 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID958637
Molecular FormulaC12H6ClN3O4S
Molecular Weight323.72 g/mol
Exact Mass322.98
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nc2c(Cl)cccc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H6ClN3O4S/c13-6-2-1-3-8-10(6)14-12(21-8)15-11(17)7-4-5-9(20-7)16(18)19/h1-5H,(H,14,15,17)
InChIKeyJBTMPOGBTOJYHS-UHFFFAOYSA-N
XLogP3.70
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-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-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 958637) is N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is O=C(Nc1nc2c(Cl)cccc2s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is JBTMPOGBTOJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O4S/c13-6-2-1-3-8-10(6)14-12(21-8)15-11(17)7-4-5-9(20-7)16(18)19/h1-5H,(H,14,15,17).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 323.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 958637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).