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

C16H12N2OS2 — CID 2297354

IUPAC(5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C/c2ccncc2)SC1=S
InChIInChI=1S/C16H12N2OS2/c1-11-4-2-3-5-13(11)18-15(19)14(21-16(18)20)10-12-6-8-17-9-7-12/h2-10H,1H3/b14-10-
InChIKeyBBCPLBKLSPPLDR-UVTDQMKNSA-N
MW312.42 g/mol
LogP3.80
Rot. Bonds2

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

(5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2297354) has the molecular formula C16H12N2OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2297354
Molecular FormulaC16H12N2OS2
Molecular Weight312.42 g/mol
Exact Mass312.04
IUPAC Name(5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C/c2ccncc2)SC1=S
InChIInChI=1S/C16H12N2OS2/c1-11-4-2-3-5-13(11)18-15(19)14(21-16(18)20)10-12-6-8-17-9-7-12/h2-10H,1H3/b14-10-
InChIKeyBBCPLBKLSPPLDR-UVTDQMKNSA-N
XLogP3.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.80
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)-3-(2-chlorophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6532108
3-(2-fluorophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327356
(5E)-5-[(4-ethylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328779
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296493
3-(2-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2856410
5-[(3-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5096172
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344706
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328225
3-(2-methylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3773113
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
(5Z)-3-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2249646

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2297354) is (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C/c2ccncc2)SC1=S.
What is the InChIKey of (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BBCPLBKLSPPLDR-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H12N2OS2/c1-11-4-2-3-5-13(11)18-15(19)14(21-16(18)20)10-12-6-8-17-9-7-12/h2-10H,1H3/b14-10-.
What are the key properties of (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 312.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2297354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).