5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H6ClNO3S2 — CID 4896042

IUPAC5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1coc2c(Cl)cccc2c1=O
InChIInChI=1S/C13H6ClNO3S2/c14-8-3-1-2-7-10(16)6(5-18-11(7)8)4-9-12(17)15-13(19)20-9/h1-5H,(H,15,17,19)
InChIKeyIJHCWXHMMQMFMH-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.94
Rot. Bonds1

About 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4896042) has the molecular formula C13H6ClNO3S2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4896042
Molecular FormulaC13H6ClNO3S2
Molecular Weight323.78 g/mol
Exact Mass322.95
IUPAC Name5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1coc2c(Cl)cccc2c1=O
InChIInChI=1S/C13H6ClNO3S2/c14-8-3-1-2-7-10(16)6(5-18-11(7)8)4-9-12(17)15-13(19)20-9/h1-5H,(H,15,17,19)
InChIKeyIJHCWXHMMQMFMH-UHFFFAOYSA-N
XLogP2.94
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.94
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

(5E)-5-[(3-chloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580024
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661577
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
(5Z)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6250922
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
3-bromo-8-chlorochromen-4-one
CID 175669775
(5Z)-5-[(2-chloro-6-propan-2-ylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91651431
(5Z)-5-[[2-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580042
(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54603528
5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2864374
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666

Frequently Asked Questions

What is the IUPAC name of 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4896042) is 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1coc2c(Cl)cccc2c1=O.
What is the InChIKey of 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IJHCWXHMMQMFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClNO3S2/c14-8-3-1-2-7-10(16)6(5-18-11(7)8)4-9-12(17)15-13(19)20-9/h1-5H,(H,15,17,19).
What are the key properties of 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 323.78 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-chloro-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4896042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).