[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H17ClN2O4S — CID 8738760

IUPAC[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H17ClN2O4S/c1-12(20(25)22-13-7-8-16(26-2)14(21)11-13)27-19(24)10-9-18-23-15-5-3-4-6-17(15)28-18/h3-12H,1-2H3,(H,22,25)/b10-9+/t12-/m1/s1
InChIKeyNWGHDERRKSQRDK-BZYZDCJZSA-N
MW416.89 g/mol
LogP4.54
Rot. Bonds6

About [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8738760) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8738760
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H17ClN2O4S/c1-12(20(25)22-13-7-8-16(26-2)14(21)11-13)27-19(24)10-9-18-23-15-5-3-4-6-17(15)28-18/h3-12H,1-2H3,(H,22,25)/b10-9+/t12-/m1/s1
InChIKeyNWGHDERRKSQRDK-BZYZDCJZSA-N
XLogP4.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907426
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8953720
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738726
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976027
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738743
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8952520
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905093
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907681
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303666

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8738760) is [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is NWGHDERRKSQRDK-BZYZDCJZSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-12(20(25)22-13-7-8-16(26-2)14(21)11-13)27-19(24)10-9-18-23-15-5-3-4-6-17(15)28-18/h3-12H,1-2H3,(H,22,25)/b10-9+/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 416.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8738760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).