3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17NOS2 — CID 2866312

IUPAC3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=Cc3cccc4ccccc34)SC2=S)c1C
InChIInChI=1S/C22H17NOS2/c1-14-7-5-12-19(15(14)2)23-21(24)20(26-22(23)25)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-13H,1-2H3
InChIKeyWRCCIAVQVCOQAN-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.86
Rot. Bonds2

About 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2866312) has the molecular formula C22H17NOS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2866312
Molecular FormulaC22H17NOS2
Molecular Weight375.52 g/mol
Exact Mass375.08
IUPAC Name3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=Cc3cccc4ccccc34)SC2=S)c1C
InChIInChI=1S/C22H17NOS2/c1-14-7-5-12-19(15(14)2)23-21(24)20(26-22(23)25)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-13H,1-2H3
InChIKeyWRCCIAVQVCOQAN-UHFFFAOYSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2872971
4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7730002
(5Z)-3-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2249646
(5Z)-3-(4-ethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528469
3-(2,3-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364223
(5Z)-5-benzylidene-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714055
(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528466
(5Z)-5-[(6-methyl-2-pyridinyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334905
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344377
4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876
5-(naphthalen-1-ylmethylidene)-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3328581
3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3980333

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2866312) is 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)C(=Cc3cccc4ccccc34)SC2=S)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WRCCIAVQVCOQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS2/c1-14-7-5-12-19(15(14)2)23-21(24)20(26-22(23)25)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-13H,1-2H3.
What are the key properties of 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.52 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2866312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).