5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17N3O2S2 — CID 2929599

IUPAC5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C20H17N3O2S2/c1-13-9-15(14(2)23(13)16-5-3-7-21-11-16)10-18-19(24)22(20(26)27-18)12-17-6-4-8-25-17/h3-11H,12H2,1-2H3
InChIKeyMZDORSSHNSEDHI-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.48
Rot. Bonds4

About 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2929599) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2929599
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C20H17N3O2S2/c1-13-9-15(14(2)23(13)16-5-3-7-21-11-16)10-18-19(24)22(20(26)27-18)12-17-6-4-8-25-17/h3-11H,12H2,1-2H3
InChIKeyMZDORSSHNSEDHI-UHFFFAOYSA-N
XLogP4.48
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
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

(5Z)-3-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310155
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2927500
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291702
3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917365
(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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320132
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2916712
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365101
tert-butyl 2-[(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490579
tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046966
(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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2929599) is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1.
What is the InChIKey of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MZDORSSHNSEDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-13-9-15(14(2)23(13)16-5-3-7-21-11-16)10-18-19(24)22(20(26)27-18)12-17-6-4-8-25-17/h3-11H,12H2,1-2H3.
What are the key properties of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 395.51 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 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2929599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).