3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H10N2O3S2 — CID 3896916

IUPAC3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccncc2)SC(=S)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O3S2/c19-15-14(7-10-3-5-17-6-4-10)23-16(22)18(15)11-1-2-12-13(8-11)21-9-20-12/h1-8H,9H2
InChIKeyXETGANRTMYKHKP-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.22
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3896916) has the molecular formula C16H10N2O3S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3896916
Molecular FormulaC16H10N2O3S2
Molecular Weight342.40 g/mol
Exact Mass342.01
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccncc2)SC(=S)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O3S2/c19-15-14(7-10-3-5-17-6-4-10)23-16(22)18(15)11-1-2-12-13(8-11)21-9-20-12/h1-8H,9H2
InChIKeyXETGANRTMYKHKP-UHFFFAOYSA-N
XLogP3.22
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.22
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)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346174
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71965474
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2014789
ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345002
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336343
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 6206773
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340375
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3896916) is 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccncc2)SC(=S)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XETGANRTMYKHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S2/c19-15-14(7-10-3-5-17-6-4-10)23-16(22)18(15)11-1-2-12-13(8-11)21-9-20-12/h1-8H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 342.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3896916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).