(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17FN2O3S2 — CID 1230197

IUPAC(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCOCC1
InChIInChI=1S/C17H17FN2O3S2/c18-13-3-1-12(2-4-13)11-14-16(22)20(17(24)25-14)6-5-15(21)19-7-9-23-10-8-19/h1-4,11H,5-10H2/b14-11-
InChIKeyMXELWEDWZSHGRP-KAMYIIQDSA-N
MW380.47 g/mol
LogP2.28
Rot. Bonds4

About (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1230197) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1230197
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Name(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCOCC1
InChIInChI=1S/C17H17FN2O3S2/c18-13-3-1-12(2-4-13)11-14-16(22)20(17(24)25-14)6-5-15(21)19-7-9-23-10-8-19/h1-4,11H,5-10H2/b14-11-
InChIKeyMXELWEDWZSHGRP-KAMYIIQDSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
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

(E)-5-(4-methylbenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 1365121
(5E)-5-[(2-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202157
(5E)-5-[(4-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1560286
(5Z)-5-[(4-methylphenyl)methylidene]-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345052
(5Z)-5-(2-chlorobenzylidene)-3-[3-(morpholin-4-yl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1346182
5-Benzylidene-3-(3-morpholin-4-yl-3-oxo-propyl)-2-thioxo-thiazolidin-4-one
CID 1382737
(Z)-5-(4-methylbenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 1419152
5-[(4-Methylphenyl)methylene]-3-[3-(4-methylpiperazinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1951245
3-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]propanamide
CID 5731161
5-Benzylidene-3-(3-oxo-3-piperidin-1-yl-propyl)-2-thioxo-thiazolidin-4-one
CID 5762777
(E)-5-(2-fluorobenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 7121590
(E)-5-(2-fluorobenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 7121592

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1230197) is (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCOCC1.
What is the InChIKey of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MXELWEDWZSHGRP-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c18-13-3-1-12(2-4-13)11-14-16(22)20(17(24)25-14)6-5-15(21)19-7-9-23-10-8-19/h1-4,11H,5-10H2/b14-11-.
What are the key properties of (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 380.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1230197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).