ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C18H14N4O7S — CID 108739184

IUPACethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H14N4O7S/c1-3-29-17(24)10-4-5-12-15(8-10)30-18(19-12)20-16(23)11-6-13(21(25)26)9(2)14(7-11)22(27)28/h4-8H,3H2,1-2H3,(H,19,20,23)
InChIKeyWPJPYNXHBXBERG-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739184) has the molecular formula C18H14N4O7S and a molecular weight of 430.40 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739184
Molecular FormulaC18H14N4O7S
Molecular Weight430.40 g/mol
Exact Mass430.06
IUPAC Nameethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H14N4O7S/c1-3-29-17(24)10-4-5-12-15(8-10)30-18(19-12)20-16(23)11-6-13(21(25)26)9(2)14(7-11)22(27)28/h4-8H,3H2,1-2H3,(H,19,20,23)
InChIKeyWPJPYNXHBXBERG-UHFFFAOYSA-N
XLogP3.85
TPSA154.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 53269109
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
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 46491477
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
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 108739184) is ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is WPJPYNXHBXBERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7S/c1-3-29-17(24)10-4-5-12-15(8-10)30-18(19-12)20-16(23)11-6-13(21(25)26)9(2)14(7-11)22(27)28/h4-8H,3H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 430.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).