(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide

C20H16ClFN2OS — CID 17492499

IUPAC(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H16ClFN2OS/c1-24(12-14-3-2-4-16(21)11-14)19(25)10-9-18-13-26-20(23-18)15-5-7-17(22)8-6-15/h2-11,13H,12H2,1H3/b10-9+
InChIKeyREOOOEPQGPWKGW-MDZDMXLPSA-N
MW386.88 g/mol
LogP5.27
Rot. Bonds5

About (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide

(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide (PubChem CID 17492499) has the molecular formula C20H16ClFN2OS and a molecular weight of 386.88 g/mol. Its IUPAC name is (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide
PubChem CID17492499
Molecular FormulaC20H16ClFN2OS
Molecular Weight386.88 g/mol
Exact Mass386.07
IUPAC Name(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H16ClFN2OS/c1-24(12-14-3-2-4-16(21)11-14)19(25)10-9-18-13-26-20(23-18)15-5-7-17(22)8-6-15/h2-11,13H,12H2,1H3/b10-9+
InChIKeyREOOOEPQGPWKGW-MDZDMXLPSA-N
XLogP5.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 17441393
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 17496872
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 24532515
(E)-N-ethyl-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27007322
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856850
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78836517
N-[(3-chlorophenyl)methyl]-N-ethyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55594311
(E)-N-(2-ethylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 24524728
N-[(3-chlorophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 78771235
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide (CID 17492499) is (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide is CN(Cc1cccc(Cl)c1)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide?
The InChIKey is REOOOEPQGPWKGW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H16ClFN2OS/c1-24(12-14-3-2-4-16(21)11-14)19(25)10-9-18-13-26-20(23-18)15-5-7-17(22)8-6-15/h2-11,13H,12H2,1H3/b10-9+.
What are the key properties of (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide?
(E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide has a molecular weight of 386.88 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 17492499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).