3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H12F2N2OS3 — CID 72777122

IUPAC3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNCCN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
InChIInChI=1S/C16H12F2N2OS3/c17-12-2-1-9(6-13(12)18)10-5-11(23-8-10)7-14-15(21)20(4-3-19)16(22)24-14/h1-2,5-8H,3-4,19H2
InChIKeyRHAJLMCHJJYPBG-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.85
Rot. Bonds4

About 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 72777122) has the molecular formula C16H12F2N2OS3 and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID72777122
Molecular FormulaC16H12F2N2OS3
Molecular Weight382.48 g/mol
Exact Mass382.01
IUPAC Name3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNCCN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
InChIInChI=1S/C16H12F2N2OS3/c17-12-2-1-9(6-13(12)18)10-5-11(23-8-10)7-14-15(21)20(4-3-19)16(22)24-14/h1-2,5-8H,3-4,19H2
InChIKeyRHAJLMCHJJYPBG-UHFFFAOYSA-N
XLogP3.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.85
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'}

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Related Compounds

(Z)-3-phenethyl-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-4-one
CID 1720469
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-3-ylacetamide
CID 4812392
(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11155564
2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 11166937
3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 11179761
3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 11259710
(5Z)-3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11269059
(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11283005
3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 11315839
2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
CID 11329692
3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 11338865
2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
CID 11364221

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 72777122) is 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is NCCN1C(=O)C(=Cc2cc(-c3ccc(F)c(F)c3)cs2)SC1=S.
What is the InChIKey of 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RHAJLMCHJJYPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS3/c17-12-2-1-9(6-13(12)18)10-5-11(23-8-10)7-14-15(21)20(4-3-19)16(22)24-14/h1-2,5-8H,3-4,19H2.
What are the key properties of 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 382.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 72777122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).