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

C18H11N3O5S — CID 3117348

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H11N3O5S/c22-13-6-5-10(19-17(23)14-7-8-16(26-14)21(24)25)9-11(13)18-20-12-3-1-2-4-15(12)27-18/h1-9,22H,(H,19,23)
InChIKeyMJOMKNCQFXYHFE-UHFFFAOYSA-N
MW381.37 g/mol
LogP4.42
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 3117348) has the molecular formula C18H11N3O5S and a molecular weight of 381.37 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide
PubChem CID3117348
Molecular FormulaC18H11N3O5S
Molecular Weight381.37 g/mol
Exact Mass381.04
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H11N3O5S/c22-13-6-5-10(19-17(23)14-7-8-16(26-14)21(24)25)9-11(13)18-20-12-3-1-2-4-15(12)27-18/h1-9,22H,(H,19,23)
InChIKeyMJOMKNCQFXYHFE-UHFFFAOYSA-N
XLogP4.42
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2356238
N-[(3Z)-3-(3H-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]-4-oxidanylidene-chromene-2-carboxamide
CID 5087562
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 16015992
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 16015994
N-[2-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 711452
N-(2,4-diphenyl-1,3-thiazol-5-yl)-5-nitrofuran-2-carboxamide
CID 16115374
N-(2-(methylthio)benzo[d]thiazol-6-yl)-5-nitrofuran-2-carboxamide
CID 2141427
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 996541
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-phenyl]-2-(2-nitrophenoxy)acetamide
CID 1363698
N-[2-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 2354140
Cambridge id 5764899
CID 727020
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]furan-2-carboxamide
CID 744709

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide (CID 3117348) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is MJOMKNCQFXYHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5S/c22-13-6-5-10(19-17(23)14-7-8-16(26-14)21(24)25)9-11(13)18-20-12-3-1-2-4-15(12)27-18/h1-9,22H,(H,19,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3117348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).