3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide

C15H16ClF3N2O3S — CID 78905953

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NCCN1CCCS1(=O)=O
InChIInChI=1S/C15H16ClF3N2O3S/c16-13-4-2-11(10-12(13)15(17,18)19)3-5-14(22)20-6-8-21-7-1-9-25(21,23)24/h2-5,10H,1,6-9H2,(H,20,22)
InChIKeyKWNNPVXFAXXQNO-UHFFFAOYSA-N
MW396.82 g/mol
LogP2.52
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide (PubChem CID 78905953) has the molecular formula C15H16ClF3N2O3S and a molecular weight of 396.82 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide
PubChem CID78905953
Molecular FormulaC15H16ClF3N2O3S
Molecular Weight396.82 g/mol
Exact Mass396.05
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NCCN1CCCS1(=O)=O
InChIInChI=1S/C15H16ClF3N2O3S/c16-13-4-2-11(10-12(13)15(17,18)19)3-5-14(22)20-6-8-21-7-1-9-25(21,23)24/h2-5,10H,1,6-9H2,(H,20,22)
InChIKeyKWNNPVXFAXXQNO-UHFFFAOYSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 52.52
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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 134016798
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 72690415
(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083293
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 16557729
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide (CID 78905953) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NCCN1CCCS1(=O)=O.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide?
The InChIKey is KWNNPVXFAXXQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3S/c16-13-4-2-11(10-12(13)15(17,18)19)3-5-14(22)20-6-8-21-7-1-9-25(21,23)24/h2-5,10H,1,6-9H2,(H,20,22).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide has a molecular weight of 396.82 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 78905953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).