ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C17H13N3O5S — CID 1144074

IUPACethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C17H13N3O5S/c1-2-25-16(22)11-5-8-13-14(9-11)26-17(18-13)19-15(21)10-3-6-12(7-4-10)20(23)24/h3-9H,2H2,1H3,(H,18,19,21)
InChIKeyKBHDGIGTTLQEGR-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 1144074) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID1144074
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Nameethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C17H13N3O5S/c1-2-25-16(22)11-5-8-13-14(9-11)26-17(18-13)19-15(21)10-3-6-12(7-4-10)20(23)24/h3-9H,2H2,1H3,(H,18,19,21)
InChIKeyKBHDGIGTTLQEGR-UHFFFAOYSA-N
XLogP3.63
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.63
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

ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3644007
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 1144074) is ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is KBHDGIGTTLQEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-2-25-16(22)11-5-8-13-14(9-11)26-17(18-13)19-15(21)10-3-6-12(7-4-10)20(23)24/h3-9H,2H2,1H3,(H,18,19,21).
What are the key properties of ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 1144074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).