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

C19H10ClNO3S2 — CID 126391853

IUPAC(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2coc3ccccc3c2=O)SC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C19H10ClNO3S2/c20-12-4-3-5-13(9-12)21-18(23)16(26-19(21)25)8-11-10-24-15-7-2-1-6-14(15)17(11)22/h1-10H/b16-8+
InChIKeyPPVUGMLEGDRVDD-LZYBPNLTSA-N
MW399.88 g/mol
LogP4.85
Rot. Bonds2

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

(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126391853) has the molecular formula C19H10ClNO3S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126391853
Molecular FormulaC19H10ClNO3S2
Molecular Weight399.88 g/mol
Exact Mass398.98
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2coc3ccccc3c2=O)SC(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C19H10ClNO3S2/c20-12-4-3-5-13(9-12)21-18(23)16(26-19(21)25)8-11-10-24-15-7-2-1-6-14(15)17(11)22/h1-10H/b16-8+
InChIKeyPPVUGMLEGDRVDD-LZYBPNLTSA-N
XLogP4.85
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.85
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-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773100
(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126376856
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1238533
4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 178169341
3-(3-chlorophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110373
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278038
(5E)-3-(3-chlorophenyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872227
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287812
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18773985
2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126380290
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 5287122

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126391853) is (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2coc3ccccc3c2=O)SC(=S)N1c1cccc(Cl)c1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PPVUGMLEGDRVDD-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H10ClNO3S2/c20-12-4-3-5-13(9-12)21-18(23)16(26-19(21)25)8-11-10-24-15-7-2-1-6-14(15)17(11)22/h1-10H/b16-8+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.88 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126391853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).