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

C16H12N2OS2 — CID 23630442

IUPAC(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccccn1
InChIInChI=1S/C16H12N2OS2/c19-15-14(10-12-6-2-1-3-7-12)21-16(20)18(15)11-13-8-4-5-9-17-13/h1-10H,11H2/b14-10-
InChIKeyKIOGDAILKBJDMJ-UVTDQMKNSA-N
MW312.42 g/mol
LogP3.48
Rot. Bonds3

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

(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23630442) has the molecular formula C16H12N2OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23630442
Molecular FormulaC16H12N2OS2
Molecular Weight312.42 g/mol
Exact Mass312.04
IUPAC Name(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccccn1
InChIInChI=1S/C16H12N2OS2/c19-15-14(10-12-6-2-1-3-7-12)21-16(20)18(15)11-13-8-4-5-9-17-13/h1-10H,11H2/b14-10-
InChIKeyKIOGDAILKBJDMJ-UVTDQMKNSA-N
XLogP3.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.48
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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Related Compounds

(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821302
5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132197
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5Z)-5-benzylidene-3-[(pyridin-3-ylamino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6114541
(5Z)-5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43071378

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23630442) is (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccccn1.
What is the InChIKey of (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KIOGDAILKBJDMJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H12N2OS2/c19-15-14(10-12-6-2-1-3-7-12)21-16(20)18(15)11-13-8-4-5-9-17-13/h1-10H,11H2/b14-10-.
What are the key properties of (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 312.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23630442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).