N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide

C19H15N3O6S3 — CID 41363521

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(N(CCc3cccs3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C19H15N3O6S3/c1-31(26,27)13-4-5-14-16(11-13)30-19(20-14)21(9-8-12-3-2-10-29-12)18(23)15-6-7-17(28-15)22(24)25/h2-7,10-11H,8-9H2,1H3
InChIKeyHAXBHCANOPGNFS-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.15
Rot. Bonds7

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide (PubChem CID 41363521) has the molecular formula C19H15N3O6S3 and a molecular weight of 477.55 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
PubChem CID41363521
Molecular FormulaC19H15N3O6S3
Molecular Weight477.55 g/mol
Exact Mass477.01
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(N(CCc3cccs3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C19H15N3O6S3/c1-31(26,27)13-4-5-14-16(11-13)30-19(20-14)21(9-8-12-3-2-10-29-12)18(23)15-6-7-17(28-15)22(24)25/h2-7,10-11H,8-9H2,1H3
InChIKeyHAXBHCANOPGNFS-UHFFFAOYSA-N
XLogP4.15
TPSA123.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-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

Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)naphthalene-1-carboxamide
CID 41363546
2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 41363588
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7511177
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507706
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507353
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344097
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 41363445
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 30707728
N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 18589767
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrofuran-2-carboxamide
CID 29138125
N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928104

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide (CID 41363521) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide is CS(=O)(=O)c1ccc2nc(N(CCc3cccs3)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
The InChIKey is HAXBHCANOPGNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S3/c1-31(26,27)13-4-5-14-16(11-13)30-19(20-14)21(9-8-12-3-2-10-29-12)18(23)15-6-7-17(28-15)22(24)25/h2-7,10-11H,8-9H2,1H3.
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 41363521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).