5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H11BrClNO3S2 — CID 5068178

IUPAC5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(Br)cc(Cl)cc1C=C1SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C16H11BrClNO3S2/c1-21-14-9(5-10(18)7-12(14)17)6-13-15(20)19(16(23)24-13)8-11-3-2-4-22-11/h2-7H,8H2,1H3
InChIKeyWJRQYSKWACYAOM-UHFFFAOYSA-N
MW444.76 g/mol
LogP5.11
Rot. Bonds4

About 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5068178) has the molecular formula C16H11BrClNO3S2 and a molecular weight of 444.76 g/mol. Its IUPAC name is 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5068178
Molecular FormulaC16H11BrClNO3S2
Molecular Weight444.76 g/mol
Exact Mass442.91
IUPAC Name5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(Br)cc(Cl)cc1C=C1SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C16H11BrClNO3S2/c1-21-14-9(5-10(18)7-12(14)17)6-13-15(20)19(16(23)24-13)8-11-3-2-4-22-11/h2-7H,8H2,1H3
InChIKeyWJRQYSKWACYAOM-UHFFFAOYSA-N
XLogP5.11
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.11
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

(5Z)-5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6262234
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1311162
(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17017744
3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587547
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310
(5Z)-3-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310155
(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2446067
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205018
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191794
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514508
(5Z)-3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1290545

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5068178) is 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1c(Br)cc(Cl)cc1C=C1SC(=S)N(Cc2ccco2)C1=O.
What is the InChIKey of 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WJRQYSKWACYAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO3S2/c1-21-14-9(5-10(18)7-12(14)17)6-13-15(20)19(16(23)24-13)8-11-3-2-4-22-11/h2-7H,8H2,1H3.
What are the key properties of 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.76 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5068178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).