[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate

C23H15N3O6S — CID 23740962

IUPAC[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C23H15N3O6S/c27-20(25-23-24-18-11-10-15(26(30)31)12-19(18)33-23)13-32-22(29)17-9-5-4-8-16(17)21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25,27)
InChIKeyIHSSCAZEKXETFA-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.23
Rot. Bonds7

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 23740962) has the molecular formula C23H15N3O6S and a molecular weight of 461.46 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID23740962
Molecular FormulaC23H15N3O6S
Molecular Weight461.46 g/mol
Exact Mass461.07
IUPAC Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C23H15N3O6S/c27-20(25-23-24-18-11-10-15(26(30)31)12-19(18)33-23)13-32-22(29)17-9-5-4-8-16(17)21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25,27)
InChIKeyIHSSCAZEKXETFA-UHFFFAOYSA-N
XLogP4.23
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23824530
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23791370
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23941454
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4843798
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143

Frequently Asked Questions

What is the IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate (CID 23740962) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is IHSSCAZEKXETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S/c27-20(25-23-24-18-11-10-15(26(30)31)12-19(18)33-23)13-32-22(29)17-9-5-4-8-16(17)21(28)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25,27).
What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate?
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 461.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 23740962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).