(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H9ClFN3OS2 — CID 50739926

IUPAC(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3nccnc3c2)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H9ClFN3OS2/c19-12-9-11(2-3-13(12)20)23-17(24)16(26-18(23)25)8-10-1-4-14-15(7-10)22-6-5-21-14/h1-9H/b16-8-
InChIKeyWSLIDOPCKUAWOT-PXNMLYILSA-N
MW401.88 g/mol
LogP4.83
Rot. Bonds2

About (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50739926) has the molecular formula C18H9ClFN3OS2 and a molecular weight of 401.88 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50739926
Molecular FormulaC18H9ClFN3OS2
Molecular Weight401.88 g/mol
Exact Mass400.99
IUPAC Name(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3nccnc3c2)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H9ClFN3OS2/c19-12-9-11(2-3-13(12)20)23-17(24)16(26-18(23)25)8-10-1-4-14-15(7-10)22-6-5-21-14/h1-9H/b16-8-
InChIKeyWSLIDOPCKUAWOT-PXNMLYILSA-N
XLogP4.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.83
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

4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188532
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475
3-(3-chloro-4-fluorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4908704
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126186800
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
CID 2719469
3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048294
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27130699

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50739926) is (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc3nccnc3c2)SC(=S)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WSLIDOPCKUAWOT-PXNMLYILSA-N. The full InChI is InChI=1S/C18H9ClFN3OS2/c19-12-9-11(2-3-13(12)20)23-17(24)16(26-18(23)25)8-10-1-4-14-15(7-10)22-6-5-21-14/h1-9H/b16-8-.
What are the key properties of (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.88 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50739926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).