(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

C14H14F3NO3S — CID 75408067

IUPAC(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCS1(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3S/c1-10(8-13(19)18-6-3-7-22(18,20)21)11-4-2-5-12(9-11)14(15,16)17/h2,4-5,8-9H,3,6-7H2,1H3/b10-8-
InChIKeyXSEDTDNXGNCHAB-NTMALXAHSA-N
MW333.33 g/mol
LogP2.67
Rot. Bonds2

About (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one

(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 75408067) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID75408067
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCS1(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3S/c1-10(8-13(19)18-6-3-7-22(18,20)21)11-4-2-5-12(9-11)14(15,16)17/h2,4-5,8-9H,3,6-7H2,1H3/b10-8-
InChIKeyXSEDTDNXGNCHAB-NTMALXAHSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.67
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

(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 75408066
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71870789
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one (CID 75408067) is (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is C/C(=C/C(=O)N1CCCS1(=O)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is XSEDTDNXGNCHAB-NTMALXAHSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-10(8-13(19)18-6-3-7-22(18,20)21)11-4-2-5-12(9-11)14(15,16)17/h2,4-5,8-9H,3,6-7H2,1H3/b10-8-.
What are the key properties of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one?
(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 333.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 75408067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).