N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide

C18H11N3O4S — CID 996541

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H11N3O4S/c22-17(14-9-10-16(25-14)21(23)24)19-12-7-5-11(6-8-12)18-20-13-3-1-2-4-15(13)26-18/h1-10H,(H,19,22)
InChIKeyHJEWXDDOPNSHGH-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.72
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 996541) has the molecular formula C18H11N3O4S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID996541
Molecular FormulaC18H11N3O4S
Molecular Weight365.37 g/mol
Exact Mass365.05
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H11N3O4S/c22-17(14-9-10-16(25-14)21(23)24)19-12-7-5-11(6-8-12)18-20-13-3-1-2-4-15(13)26-18/h1-10H,(H,19,22)
InChIKeyHJEWXDDOPNSHGH-UHFFFAOYSA-N
XLogP4.72
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.72
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'}

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 3157809
N-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 618279
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]furan-2-carboxamide
CID 1086066
Furan-2-carboxylic acid 4-benzothiazol-2-yl-benzylamide
CID 2979650
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 952237
2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1076222
N-[4-(1,3-benzothiazol-2-yl)benzyl]-5-bromo-2-furamide
CID 1254658
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2159217
N-[2-(1,3-benzothiazol-2-yl)phenyl]-5-bromofuran-2-carboxamide
CID 2215189
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2356238
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2357119
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 4147163

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 996541) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is HJEWXDDOPNSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4S/c22-17(14-9-10-16(25-14)21(23)24)19-12-7-5-11(6-8-12)18-20-13-3-1-2-4-15(13)26-18/h1-10H,(H,19,22).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 365.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 996541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).