N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide

C16H14ClN3O5S — CID 7153270

IUPACN-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Cl)c21
InChIInChI=1S/C16H14ClN3O5S/c1-2-24-9-8-19-14-10(17)4-3-5-12(14)26-16(19)18-15(21)11-6-7-13(25-11)20(22)23/h3-7H,2,8-9H2,1H3/b18-16-
InChIKeyGKKVWKKMTUVUEV-VLGSPTGOSA-N
MW395.82 g/mol
LogP3.63
Rot. Bonds6

About N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide

N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide (PubChem CID 7153270) has the molecular formula C16H14ClN3O5S and a molecular weight of 395.82 g/mol. Its IUPAC name is N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
PubChem CID7153270
Molecular FormulaC16H14ClN3O5S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC NameN-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Cl)c21
InChIInChI=1S/C16H14ClN3O5S/c1-2-24-9-8-19-14-10(17)4-3-5-12(14)26-16(19)18-15(21)11-6-7-13(25-11)20(22)23/h3-7H,2,8-9H2,1H3/b18-16-
InChIKeyGKKVWKKMTUVUEV-VLGSPTGOSA-N
XLogP3.63
TPSA99.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-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

Related Compounds

N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 41202706
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 3307314
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41203222
ethyl 2-[4-methoxy-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203978
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4654105
4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939447

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide (CID 7153270) is N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cccc(Cl)c21.
What is the InChIKey of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The InChIKey is GKKVWKKMTUVUEV-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H14ClN3O5S/c1-2-24-9-8-19-14-10(17)4-3-5-12(14)26-16(19)18-15(21)11-6-7-13(25-11)20(22)23/h3-7H,2,8-9H2,1H3/b18-16-.
What are the key properties of N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide has a molecular weight of 395.82 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 7153270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).