methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate

C16H14N2O3S — CID 82548339

IUPACmethyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc2sc(Nc3ccccc3)nc2cc1OC
InChIInChI=1S/C16H14N2O3S/c1-20-13-9-12-14(8-11(13)15(19)21-2)22-16(18-12)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)
InChIKeyLEJNHGBOABXHKQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.84
Rot. Bonds4

About methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate

methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate (PubChem CID 82548339) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate
PubChem CID82548339
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc2sc(Nc3ccccc3)nc2cc1OC
InChIInChI=1S/C16H14N2O3S/c1-20-13-9-12-14(8-11(13)15(19)21-2)22-16(18-12)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)
InChIKeyLEJNHGBOABXHKQ-UHFFFAOYSA-N
XLogP3.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-anilino-6,7-dimethoxy-3,1-benzothiazin-4-one
CID 110193650
5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82548344
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43980540
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
2-(cyclopentylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548345
methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
6-methoxy-2-phenyl-1,3-benzothiazole-5-carboxylic acid
CID 67851580
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 7543008
2-(cyclohexylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548346
N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968857
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-phenyl-1,3-benzothiazol-2-amine
CID 71549587

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate (CID 82548339) is methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc2sc(Nc3ccccc3)nc2cc1OC.
What is the InChIKey of methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate?
The InChIKey is LEJNHGBOABXHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-13-9-12-14(8-11(13)15(19)21-2)22-16(18-12)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18).
What are the key properties of methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate?
methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 82548339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).