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

C17H14N2OS2 — CID 2241090

IUPAC(5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccnc2)SC(=S)N1CCc1ccccc1
InChIInChI=1S/C17H14N2OS2/c20-16-15(11-14-7-4-9-18-12-14)22-17(21)19(16)10-8-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2/b15-11-
InChIKeyPKNSQXWOSKEWFD-PTNGSMBKSA-N
MW326.45 g/mol
LogP3.53
Rot. Bonds4

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

(5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2241090) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2241090
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name(5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccnc2)SC(=S)N1CCc1ccccc1
InChIInChI=1S/C17H14N2OS2/c20-16-15(11-14-7-4-9-18-12-14)22-17(21)19(16)10-8-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2/b15-11-
InChIKeyPKNSQXWOSKEWFD-PTNGSMBKSA-N
XLogP3.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2241090) is (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccnc2)SC(=S)N1CCc1ccccc1.
What is the InChIKey of (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PKNSQXWOSKEWFD-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14N2OS2/c20-16-15(11-14-7-4-9-18-12-14)22-17(21)19(16)10-8-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2/b15-11-.
What are the key properties of (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 326.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-phenylethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2241090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).