3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C21H14N4O4S — CID 1308942

IUPAC3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccccc1
InChIInChI=1S/C21H14N4O4S/c26-19(13-5-2-1-3-6-13)22-15-8-4-7-14(11-15)20(27)24-21-23-17-10-9-16(25(28)29)12-18(17)30-21/h1-12H,(H,22,26)(H,23,24,27)
InChIKeyDARQWJCDVGXSBI-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.71
Rot. Bonds5

About 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 1308942) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID1308942
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccccc1
InChIInChI=1S/C21H14N4O4S/c26-19(13-5-2-1-3-6-13)22-15-8-4-7-14(11-15)20(27)24-21-23-17-10-9-16(25(28)29)12-18(17)30-21/h1-12H,(H,22,26)(H,23,24,27)
InChIKeyDARQWJCDVGXSBI-UHFFFAOYSA-N
XLogP4.71
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
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-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 1308942) is 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1cccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccccc1.
What is the InChIKey of 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is DARQWJCDVGXSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c26-19(13-5-2-1-3-6-13)22-15-8-4-7-14(11-15)20(27)24-21-23-17-10-9-16(25(28)29)12-18(17)30-21/h1-12H,(H,22,26)(H,23,24,27).
What are the key properties of 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 418.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 1308942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).