4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

C17H13N3O4S2 — CID 2294503

IUPAC4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C17H13N3O4S2/c1-10(21)9-25-17-19-14-7-4-12(8-15(14)26-17)18-16(22)11-2-5-13(6-3-11)20(23)24/h2-8H,9H2,1H3,(H,18,22)
InChIKeyHPGXXVNCRNGDBS-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.14
Rot. Bonds6

About 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 2294503) has the molecular formula C17H13N3O4S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
PubChem CID2294503
Molecular FormulaC17H13N3O4S2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC Name4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C17H13N3O4S2/c1-10(21)9-25-17-19-14-7-4-12(8-15(14)26-17)18-16(22)11-2-5-13(6-3-11)20(23)24/h2-8H,9H2,1H3,(H,18,22)
InChIKeyHPGXXVNCRNGDBS-UHFFFAOYSA-N
XLogP4.14
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 2179436
4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23942168
N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 23774982
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 40950994
2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451284
N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 46264270
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (CID 2294503) is 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is CC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is HPGXXVNCRNGDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S2/c1-10(21)9-25-17-19-14-7-4-12(8-15(14)26-17)18-16(22)11-2-5-13(6-3-11)20(23)24/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 387.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 2294503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).