(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14ClNO4S2 — CID 2286285

IUPAC(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3cc4c(cc3Cl)OCO4)SC2=S)cc1
InChIInChI=1S/C19H14ClNO4S2/c1-23-13-4-2-11(3-5-13)9-21-18(22)17(27-19(21)26)7-12-6-15-16(8-14(12)20)25-10-24-15/h2-8H,9-10H2,1H3/b17-7-
InChIKeyQJAPOZUOQPMEEV-IDUWFGFVSA-N
MW419.91 g/mol
LogP4.48
Rot. Bonds4

About (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2286285) has the molecular formula C19H14ClNO4S2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2286285
Molecular FormulaC19H14ClNO4S2
Molecular Weight419.91 g/mol
Exact Mass419.01
IUPAC Name(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3cc4c(cc3Cl)OCO4)SC2=S)cc1
InChIInChI=1S/C19H14ClNO4S2/c1-23-13-4-2-11(3-5-13)9-21-18(22)17(27-19(21)26)7-12-6-15-16(8-14(12)20)25-10-24-15/h2-8H,9-10H2,1H3/b17-7-
InChIKeyQJAPOZUOQPMEEV-IDUWFGFVSA-N
XLogP4.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329879
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
5-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5Z)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126142934
5-[(2,4-dichlorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515022
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316330
(5E)-3-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2178293
3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76728297
3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 157366879
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 126100241

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2286285) is (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3cc4c(cc3Cl)OCO4)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QJAPOZUOQPMEEV-IDUWFGFVSA-N. The full InChI is InChI=1S/C19H14ClNO4S2/c1-23-13-4-2-11(3-5-13)9-21-18(22)17(27-19(21)26)7-12-6-15-16(8-14(12)20)25-10-24-15/h2-8H,9-10H2,1H3/b17-7-.
What are the key properties of (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.91 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2286285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).