(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H17NO4S2 — CID 1311162

IUPAC(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(OC)c1C
InChIInChI=1S/C18H17NO4S2/c1-11-14(21-2)7-6-12(16(11)22-3)9-15-17(20)19(18(24)25-15)10-13-5-4-8-23-13/h4-9H,10H2,1-3H3/b15-9+
InChIKeyBKKSPEYAYNXEQU-OQLLNIDSSA-N
MW375.47 g/mol
LogP4.01
Rot. Bonds5

About (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1311162) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1311162
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(OC)c1C
InChIInChI=1S/C18H17NO4S2/c1-11-14(21-2)7-6-12(16(11)22-3)9-15-17(20)19(18(24)25-15)10-13-5-4-8-23-13/h4-9H,10H2,1-3H3/b15-9+
InChIKeyBKKSPEYAYNXEQU-OQLLNIDSSA-N
XLogP4.01
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.01
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

(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
(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
3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4578569
(5Z)-3-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310155
3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587547
(5Z)-3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1290545
3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2928154
(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-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17017744
5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2940662
(5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6220609

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1311162) is (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(OC)c1C.
What is the InChIKey of (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BKKSPEYAYNXEQU-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-11-14(21-2)7-6-12(16(11)22-3)9-15-17(20)19(18(24)25-15)10-13-5-4-8-23-13/h4-9H,10H2,1-3H3/b15-9+.
What are the key properties of (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1311162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).