(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H20ClNO4S2 — CID 17017744

IUPAC(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C24H20ClNO4S2/c1-16-4-2-5-19(12-16)29-10-11-30-21-8-7-18(25)13-17(21)14-22-23(27)26(24(31)32-22)15-20-6-3-9-28-20/h2-9,12-14H,10-11,15H2,1H3/b22-14-
InChIKeyJXGVZNLJLDBDNL-HMAPJEAMSA-N
MW486.01 g/mol
LogP6.10
Rot. Bonds8

About (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17017744) has the molecular formula C24H20ClNO4S2 and a molecular weight of 486.01 g/mol. Its IUPAC name is (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17017744
Molecular FormulaC24H20ClNO4S2
Molecular Weight486.01 g/mol
Exact Mass485.05
IUPAC Name(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1
InChIInChI=1S/C24H20ClNO4S2/c1-16-4-2-5-19(12-16)29-10-11-30-21-8-7-18(25)13-17(21)14-22-23(27)26(24(31)32-22)15-20-6-3-9-28-20/h2-9,12-14H,10-11,15H2,1H3/b22-14-
InChIKeyJXGVZNLJLDBDNL-HMAPJEAMSA-N
XLogP6.10
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4578569
5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2940662
(5Z)-5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6262234
5-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5068178
5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2903912
3-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413785
5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3642016
3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587547
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1311162
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205018
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514508
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17017744) is (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1.
What is the InChIKey of (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JXGVZNLJLDBDNL-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H20ClNO4S2/c1-16-4-2-5-19(12-16)29-10-11-30-21-8-7-18(25)13-17(21)14-22-23(27)26(24(31)32-22)15-20-6-3-9-28-20/h2-9,12-14H,10-11,15H2,1H3/b22-14-.
What are the key properties of (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.01 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17017744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).