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

C17H12N2O3S2 — CID 2285047

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1Cc1cccnc1
InChIInChI=1S/C17H12N2O3S2/c20-16-15(7-11-3-4-13-14(6-11)22-10-21-13)24-17(23)19(16)9-12-2-1-5-18-8-12/h1-8H,9-10H2/b15-7-
InChIKeyVQTWWMFMBRSPNX-CHHVJCJISA-N
MW356.43 g/mol
LogP3.21
Rot. Bonds3

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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2285047) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2285047
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1Cc1cccnc1
InChIInChI=1S/C17H12N2O3S2/c20-16-15(7-11-3-4-13-14(6-11)22-10-21-13)24-17(23)19(16)9-12-2-1-5-18-8-12/h1-8H,9-10H2/b15-7-
InChIKeyVQTWWMFMBRSPNX-CHHVJCJISA-N
XLogP3.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.21
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)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 56691666
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922633
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888
(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2269248
2-[2-methoxy-4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 86206555
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2285047) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1Cc1cccnc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VQTWWMFMBRSPNX-CHHVJCJISA-N. The full InChI is InChI=1S/C17H12N2O3S2/c20-16-15(7-11-3-4-13-14(6-11)22-10-21-13)24-17(23)19(16)9-12-2-1-5-18-8-12/h1-8H,9-10H2/b15-7-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2285047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).