(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2O3S2 — CID 2446067

IUPAC(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCn1c(C)cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1C
InChIInChI=1S/C18H20N2O3S2/c1-12-9-14(13(2)19(12)6-8-22-3)10-16-17(21)20(18(24)25-16)11-15-5-4-7-23-15/h4-5,7,9-10H,6,8,11H2,1-3H3/b16-10+
InChIKeyLYYOTYZVQULGEJ-MHWRWJLKSA-N
MW376.50 g/mol
LogP3.75
Rot. Bonds6

About (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2446067) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2446067
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCn1c(C)cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1C
InChIInChI=1S/C18H20N2O3S2/c1-12-9-14(13(2)19(12)6-8-22-3)10-16-17(21)20(18(24)25-16)11-15-5-4-7-23-15/h4-5,7,9-10H,6,8,11H2,1-3H3/b16-10+
InChIKeyLYYOTYZVQULGEJ-MHWRWJLKSA-N
XLogP3.75
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.75
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

(5Z)-3-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310155
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929599
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1311162
3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4578569
(5E)-3-ethyl-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126072656
(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-[(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
(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-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 71952088

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2446067) is (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCn1c(C)cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1C.
What is the InChIKey of (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LYYOTYZVQULGEJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-9-14(13(2)19(12)6-8-22-3)10-16-17(21)20(18(24)25-16)11-15-5-4-7-23-15/h4-5,7,9-10H,6,8,11H2,1-3H3/b16-10+.
What are the key properties of (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2446067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).