methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C16H11N3O5S — CID 3147213

IUPACmethyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C16H11N3O5S/c1-24-15(21)10-4-2-9(3-5-10)14(20)18-16-17-12-8-11(19(22)23)6-7-13(12)25-16/h2-8H,1H3,(H,17,18,20)
InChIKeyWVBKHRYDEQBGSN-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 3147213) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID3147213
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Namemethyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C16H11N3O5S/c1-24-15(21)10-4-2-9(3-5-10)14(20)18-16-17-12-8-11(19(22)23)6-7-13(12)25-16/h2-8H,1H3,(H,17,18,20)
InChIKeyWVBKHRYDEQBGSN-UHFFFAOYSA-N
XLogP3.24
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.24
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

4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 3147213) is methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is WVBKHRYDEQBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c1-24-15(21)10-4-2-9(3-5-10)14(20)18-16-17-12-8-11(19(22)23)6-7-13(12)25-16/h2-8H,1H3,(H,17,18,20).
What are the key properties of methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 357.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 3147213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).