(5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12F6N2OS3 — CID 11375089

IUPAC(5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C18H12F6N2OS3/c19-17(20,21)11-3-9(4-12(6-11)18(22,23)24)10-5-13(29-8-10)7-14-15(27)26(2-1-25)16(28)30-14/h3-8H,1-2,25H2/b14-7-
InChIKeyYKFHBIMWNLCRCN-AUWJEWJLSA-N
MW482.50 g/mol
LogP5.61
Rot. Bonds4

About (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 11375089) has the molecular formula C18H12F6N2OS3 and a molecular weight of 482.50 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID11375089
Molecular FormulaC18H12F6N2OS3
Molecular Weight482.50 g/mol
Exact Mass482.00
IUPAC Name(5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C18H12F6N2OS3/c19-17(20,21)11-3-9(4-12(6-11)18(22,23)24)10-5-13(29-8-10)7-14-15(27)26(2-1-25)16(28)30-14/h3-8H,1-2,25H2/b14-7-
InChIKeyYKFHBIMWNLCRCN-AUWJEWJLSA-N
XLogP5.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 11375089) is (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is NCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S.
What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YKFHBIMWNLCRCN-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H12F6N2OS3/c19-17(20,21)11-3-9(4-12(6-11)18(22,23)24)10-5-13(29-8-10)7-14-15(27)26(2-1-25)16(28)30-14/h3-8H,1-2,25H2/b14-7-.
What are the key properties of (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.50 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-aminoethyl)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 11375089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).