[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate

C17H13ClN2O4S — CID 94546004

IUPAC[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)[C@H](OC(=O)c1ccc2nc(N)sc2c1)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O4S/c1-23-16(22)14(10-4-2-3-5-11(10)18)24-15(21)9-6-7-12-13(8-9)25-17(19)20-12/h2-8,14H,1H3,(H2,19,20)/t14-/m1/s1
InChIKeyYUVBXRYASWJPSF-CQSZACIVSA-N
MW376.82 g/mol
LogP3.60
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate

[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 94546004) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate
PubChem CID94546004
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)[C@H](OC(=O)c1ccc2nc(N)sc2c1)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2O4S/c1-23-16(22)14(10-4-2-3-5-11(10)18)24-15(21)9-6-7-12-13(8-9)25-17(19)20-12/h2-8,14H,1H3,(H2,19,20)/t14-/m1/s1
InChIKeyYUVBXRYASWJPSF-CQSZACIVSA-N
XLogP3.60
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690254
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 24588035
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
2-amino-N-(3-chloro-2-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60635946
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 56808392
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348925
2-amino-N-(3,4-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60635776
2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 65349581
(2-fluorophenyl)methyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348499
2-amino-N-pyrimidin-2-yl-1,3-benzothiazole-6-carboxamide
CID 60719150

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate (CID 94546004) is [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate is COC(=O)[C@H](OC(=O)c1ccc2nc(N)sc2c1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate?
The InChIKey is YUVBXRYASWJPSF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-23-16(22)14(10-4-2-3-5-11(10)18)24-15(21)9-6-7-12-13(8-9)25-17(19)20-12/h2-8,14H,1H3,(H2,19,20)/t14-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate?
[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 94546004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).