(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C15H13F3N2OS2 — CID 6527139

IUPAC(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/N2CCCC2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2OS2/c16-15(17,18)10-4-3-5-11(8-10)20-13(21)12(23-14(20)22)9-19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2/b12-9-
InChIKeyKCTUJCQIKZMZET-XFXZXTDPSA-N
MW358.41 g/mol
LogP4.01
Rot. Bonds2

About (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 6527139) has the molecular formula C15H13F3N2OS2 and a molecular weight of 358.41 g/mol. Its IUPAC name is (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID6527139
Molecular FormulaC15H13F3N2OS2
Molecular Weight358.41 g/mol
Exact Mass358.04
IUPAC Name(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/N2CCCC2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2OS2/c16-15(17,18)10-4-3-5-11(8-10)20-13(21)12(23-14(20)22)9-19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2/b12-9-
InChIKeyKCTUJCQIKZMZET-XFXZXTDPSA-N
XLogP4.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4602122
5-(furan-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1356617
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126356281
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2265552
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10807961

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 6527139) is (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C/N2CCCC2)SC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is KCTUJCQIKZMZET-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H13F3N2OS2/c16-15(17,18)10-4-3-5-11(8-10)20-13(21)12(23-14(20)22)9-19-6-1-2-7-19/h3-5,8-9H,1-2,6-7H2/b12-9-.
What are the key properties of (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 358.41 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6527139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).