(Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide

C15H11ClF3N3O3S — CID 54696160

IUPAC(Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C(\O)c1cccc(C(F)(F)F)c1NC(=O)CCl)Nc1nccs1
InChIInChI=1S/C15H11ClF3N3O3S/c16-7-12(25)21-13-8(2-1-3-9(13)15(17,18)19)10(23)6-11(24)22-14-20-4-5-26-14/h1-6,23H,7H2,(H,21,25)(H,20,22,24)/b10-6-
InChIKeyQMOUXZDFHHNANR-POHAHGRESA-N
MW405.79 g/mol
LogP3.88
Rot. Bonds5

About (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 54696160) has the molecular formula C15H11ClF3N3O3S and a molecular weight of 405.79 g/mol. Its IUPAC name is (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID54696160
Molecular FormulaC15H11ClF3N3O3S
Molecular Weight405.79 g/mol
Exact Mass405.02
IUPAC Name(Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C(\O)c1cccc(C(F)(F)F)c1NC(=O)CCl)Nc1nccs1
InChIInChI=1S/C15H11ClF3N3O3S/c16-7-12(25)21-13-8(2-1-3-9(13)15(17,18)19)10(23)6-11(24)22-14-20-4-5-26-14/h1-6,23H,7H2,(H,21,25)(H,20,22,24)/b10-6-
InChIKeyQMOUXZDFHHNANR-POHAHGRESA-N
XLogP3.88
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dicyclopropyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 47299476
2-chloro-N-(1,3-thiazol-2-yl)-3-(trifluoromethyl)quinoline-8-carboxamide
CID 87189840
3,3-diphenyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 154975421
2-chloro-N-(1,3-thiazol-2-yl)acetamide;nitrobenzene
CID 174506576
3-[2-[(2,2-dichloroacetyl)amino]-3-fluorophenyl]-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 13381341
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(1,3-thiazol-2-yl)acetamide
CID 31700678
2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25104099
N-(2,6-diethylphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108511411
4-oxo-N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-1H-quinoline-8-carboxamide
CID 45254742
2,3-difluoro-N-(1,3-thiazol-2-yl)benzamide
CID 62650804
2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
CID 88598154
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 54696160) is (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C(\O)c1cccc(C(F)(F)F)c1NC(=O)CCl)Nc1nccs1.
What is the InChIKey of (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is QMOUXZDFHHNANR-POHAHGRESA-N. The full InChI is InChI=1S/C15H11ClF3N3O3S/c16-7-12(25)21-13-8(2-1-3-9(13)15(17,18)19)10(23)6-11(24)22-14-20-4-5-26-14/h1-6,23H,7H2,(H,21,25)(H,20,22,24)/b10-6-.
What are the key properties of (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 405.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-3-hydroxy-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 54696160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).