(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C20H12Cl3F3N2OS — CID 18809082

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C20H12Cl3F3N2OS/c21-14-3-5-17(23)12(8-14)9-15-10-27-19(30-15)28-18(29)6-1-11-7-13(20(24,25)26)2-4-16(11)22/h1-8,10H,9H2,(H,27,28,29)/b6-1+
InChIKeyDDABFQRAOIFUPM-LZCJLJQNSA-N
MW491.75 g/mol
LogP7.36
Rot. Bonds5

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 18809082) has the molecular formula C20H12Cl3F3N2OS and a molecular weight of 491.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID18809082
Molecular FormulaC20H12Cl3F3N2OS
Molecular Weight491.75 g/mol
Exact Mass489.97
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C20H12Cl3F3N2OS/c21-14-3-5-17(23)12(8-14)9-15-10-27-19(30-15)28-18(29)6-1-11-7-13(20(24,25)26)2-4-16(11)22/h1-8,10H,9H2,(H,27,28,29)/b6-1+
InChIKeyDDABFQRAOIFUPM-LZCJLJQNSA-N
XLogP7.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 4229329
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5162943
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 5122314
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 18827729
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 2231211
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enamide
CID 3928998
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 47009311
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18827601
(E)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 726241
3-(2-chlorophenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2873182
2-(2,5-dichlorophenoxy)-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23800530

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 18809082) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is DDABFQRAOIFUPM-LZCJLJQNSA-N. The full InChI is InChI=1S/C20H12Cl3F3N2OS/c21-14-3-5-17(23)12(8-14)9-15-10-27-19(30-15)28-18(29)6-1-11-7-13(20(24,25)26)2-4-16(11)22/h1-8,10H,9H2,(H,27,28,29)/b6-1+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 491.75 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 18809082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).