methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C17H15N3O3S — CID 741247

IUPACmethyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3cc(N)c(C)cc3s2)cc1
InChIInChI=1S/C17H15N3O3S/c1-9-7-14-13(8-12(9)18)19-17(24-14)20-15(21)10-3-5-11(6-4-10)16(22)23-2/h3-8H,18H2,1-2H3,(H,19,20,21)
InChIKeyGQNNRHHOBXJTIU-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.23
Rot. Bonds3

About methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 741247) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID741247
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3cc(N)c(C)cc3s2)cc1
InChIInChI=1S/C17H15N3O3S/c1-9-7-14-13(8-12(9)18)19-17(24-14)20-15(21)10-3-5-11(6-4-10)16(22)23-2/h3-8H,18H2,1-2H3,(H,19,20,21)
InChIKeyGQNNRHHOBXJTIU-UHFFFAOYSA-N
XLogP3.23
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
Methyl 4-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 21915303
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 741247) is methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3cc(N)c(C)cc3s2)cc1.
What is the InChIKey of methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is GQNNRHHOBXJTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9-7-14-13(8-12(9)18)19-17(24-14)20-15(21)10-3-5-11(6-4-10)16(22)23-2/h3-8H,18H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 341.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 741247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).