(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H9ClFNO3S2 — CID 18773100

IUPAC(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2coc3ccccc3c2=O)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H9ClFNO3S2/c20-13-8-11(5-6-14(13)21)22-18(24)16(27-19(22)26)7-10-9-25-15-4-2-1-3-12(15)17(10)23/h1-9H/b16-7+
InChIKeyBKNPKQIKQTVZKE-FRKPEAEDSA-N
MW417.87 g/mol
LogP4.99
Rot. Bonds2

About (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18773100) has the molecular formula C19H9ClFNO3S2 and a molecular weight of 417.87 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18773100
Molecular FormulaC19H9ClFNO3S2
Molecular Weight417.87 g/mol
Exact Mass416.97
IUPAC Name(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2coc3ccccc3c2=O)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H9ClFNO3S2/c20-13-8-11(5-6-14(13)21)22-18(24)16(27-19(22)26)7-10-9-25-15-4-2-1-3-12(15)17(10)23/h1-9H/b16-7+
InChIKeyBKNPKQIKQTVZKE-FRKPEAEDSA-N
XLogP4.99
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.99
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

(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391853
(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126376856
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 178169341
4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048294
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719618
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)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187753
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126380366
(5Z)-3-(3-chloro-4-fluorophenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739926

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18773100) is (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2coc3ccccc3c2=O)SC(=S)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BKNPKQIKQTVZKE-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H9ClFNO3S2/c20-13-8-11(5-6-14(13)21)22-18(24)16(27-19(22)26)7-10-9-25-15-4-2-1-3-12(15)17(10)23/h1-9H/b16-7+.
What are the key properties of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.87 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18773100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).