methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C17H13N3O6S — CID 3108024

IUPACmethyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H13N3O6S/c1-25-12-7-11(20(23)24)8-13-14(12)18-17(27-13)19-15(21)9-3-5-10(6-4-9)16(22)26-2/h3-8H,1-2H3,(H,18,19,21)
InChIKeySMAKRLOAWYBMJX-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.25
Rot. Bonds5

About methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 3108024) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID3108024
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Namemethyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H13N3O6S/c1-25-12-7-11(20(23)24)8-13-14(12)18-17(27-13)19-15(21)9-3-5-10(6-4-9)16(22)26-2/h3-8H,1-2H3,(H,18,19,21)
InChIKeySMAKRLOAWYBMJX-UHFFFAOYSA-N
XLogP3.25
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.25
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

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147326
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224
methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 1160312
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 17177214
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 3108024) is methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is SMAKRLOAWYBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-25-12-7-11(20(23)24)8-13-14(12)18-17(27-13)19-15(21)9-3-5-10(6-4-9)16(22)26-2/h3-8H,1-2H3,(H,18,19,21).
What are the key properties of methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 387.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 3108024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).