methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate

C14H12N2O3S — CID 3949957

IUPACmethyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H12N2O3S/c1-19-13(18)8-7-12(17)16-14-15-11(9-20-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,17)
InChIKeyMQSSCLRZVJVJTD-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate

methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate (PubChem CID 3949957) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate
PubChem CID3949957
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Namemethyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H12N2O3S/c1-19-13(18)8-7-12(17)16-14-15-11(9-20-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,17)
InChIKeyMQSSCLRZVJVJTD-UHFFFAOYSA-N
XLogP2.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.48
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

(E)-3-(3,5-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 25208412
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
(E)-3-(5-methylfuran-2-yl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2468061
3-(2-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 5050313
3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4138208
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4138405
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 799782

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate?
The IUPAC name of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate (CID 3949957) is methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate.
What is the SMILES notation for methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate?
The canonical SMILES for methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate is COC(=O)C=CC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate?
The InChIKey is MQSSCLRZVJVJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-19-13(18)8-7-12(17)16-14-15-11(9-20-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,17).
What are the key properties of methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate?
methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate has a molecular weight of 288.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate is sourced from PubChem (CID 3949957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).