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

C17H15N3O4S — CID 1160312

IUPACmethyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(OC)cc(N)cc3s2)cc1
InChIInChI=1S/C17H15N3O4S/c1-23-12-7-11(18)8-13-14(12)19-17(25-13)20-15(21)9-3-5-10(6-4-9)16(22)24-2/h3-8H,18H2,1-2H3,(H,19,20,21)
InChIKeyBDYUTQNZTVOWRR-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.93
Rot. Bonds4

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

methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 1160312) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID1160312
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Namemethyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(OC)cc(N)cc3s2)cc1
InChIInChI=1S/C17H15N3O4S/c1-23-12-7-11(18)8-13-14(12)19-17(25-13)20-15(21)9-3-5-10(6-4-9)16(22)24-2/h3-8H,18H2,1-2H3,(H,19,20,21)
InChIKeyBDYUTQNZTVOWRR-UHFFFAOYSA-N
XLogP2.93
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)pyridazine-4-carboxamide
CID 104669149
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 43548233
1-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 43551282
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-2-propan-2-yloxyacetamide
CID 115949180
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949179
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 1160312) is methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3c(OC)cc(N)cc3s2)cc1.
What is the InChIKey of methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is BDYUTQNZTVOWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-23-12-7-11(18)8-13-14(12)19-17(25-13)20-15(21)9-3-5-10(6-4-9)16(22)24-2/h3-8H,18H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 357.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 1160312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).