[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C21H17ClN2O3S — CID 7786917

IUPAC[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H17ClN2O3S/c1-14(27-19(25)12-11-15-7-5-6-10-17(15)22)20(26)24-21-23-18(13-28-21)16-8-3-2-4-9-16/h2-14H,1H3,(H,23,24,26)/b12-11+/t14-/m1/s1
InChIKeyCBXRBWPVKKVBKR-GCZGRYASSA-N
MW412.90 g/mol
LogP5.05
Rot. Bonds6

About [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 7786917) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID7786917
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H17ClN2O3S/c1-14(27-19(25)12-11-15-7-5-6-10-17(15)22)20(26)24-21-23-18(13-28-21)16-8-3-2-4-9-16/h2-14H,1H3,(H,23,24,26)/b12-11+/t14-/m1/s1
InChIKeyCBXRBWPVKKVBKR-GCZGRYASSA-N
XLogP5.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 42965380
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6185293
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6151609
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123383
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6186113
3-(2-chlorophenyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4172401
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 3668963
2-(2,4-dichlorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2917163
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7228998

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 7786917) is [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is CBXRBWPVKKVBKR-GCZGRYASSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-14(27-19(25)12-11-15-7-5-6-10-17(15)22)20(26)24-21-23-18(13-28-21)16-8-3-2-4-9-16/h2-14H,1H3,(H,23,24,26)/b12-11+/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 412.90 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7786917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).