(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

C20H16ClN3O2S — CID 41229719

IUPAC(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1
InChIInChI=1S/C20H16ClN3O2S/c21-15-7-9-16(10-8-15)22-19(26)12-17-13-27-20(23-17)24-18(25)11-6-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,22,26)(H,23,24,25)/b11-6+
InChIKeyHRRKXSVHPAORBA-IZZDOVSWSA-N
MW397.89 g/mol
LogP4.63
Rot. Bonds6

About (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 41229719) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID41229719
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1
InChIInChI=1S/C20H16ClN3O2S/c21-15-7-9-16(10-8-15)22-19(26)12-17-13-27-20(23-17)24-18(25)11-6-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,22,26)(H,23,24,25)/b11-6+
InChIKeyHRRKXSVHPAORBA-IZZDOVSWSA-N
XLogP4.63
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-anilino-1,3-thiazol-4-yl)-N-(4-chlorophenyl)acetamide
CID 30940405
(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962236
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229665
(E)-3-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108750683
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820654

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 41229719) is (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)Nc2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is HRRKXSVHPAORBA-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c21-15-7-9-16(10-8-15)22-19(26)12-17-13-27-20(23-17)24-18(25)11-6-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,22,26)(H,23,24,25)/b11-6+.
What are the key properties of (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 397.89 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 41229719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).