[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C19H18N2O4S — CID 7276535

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C19H18N2O4S/c1-12(18(22)20-10-13-3-6-15(24-2)7-4-13)25-19(23)14-5-8-16-17(9-14)26-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyKSLNGWWSQVPBFM-LBPRGKRZSA-N
MW370.43 g/mol
LogP3.17
Rot. Bonds6

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7276535) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID7276535
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C19H18N2O4S/c1-12(18(22)20-10-13-3-6-15(24-2)7-4-13)25-19(23)14-5-8-16-17(9-14)26-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyKSLNGWWSQVPBFM-LBPRGKRZSA-N
XLogP3.17
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 7276535) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is KSLNGWWSQVPBFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12(18(22)20-10-13-3-6-15(24-2)7-4-13)25-19(23)14-5-8-16-17(9-14)26-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7276535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).