4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C22H14NO3S2- — CID 7730002

IUPAC4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C22H15NO3S2/c1-13-9-10-16(21(25)26)11-18(13)23-20(24)19(28-22(23)27)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-12H,1H3,(H,25,26)/p-1/b19-12-
InChIKeyOJYPMPRRALYNLG-UNOMPAQXSA-M
MW404.49 g/mol
LogP3.92
Rot. Bonds3

About 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 7730002) has the molecular formula C22H14NO3S2- and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID7730002
Molecular FormulaC22H14NO3S2-
Molecular Weight404.49 g/mol
Exact Mass404.04
IUPAC Name4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C22H15NO3S2/c1-13-9-10-16(21(25)26)11-18(13)23-20(24)19(28-22(23)27)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-12H,1H3,(H,25,26)/p-1/b19-12-
InChIKeyOJYPMPRRALYNLG-UNOMPAQXSA-M
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7655283
3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2866312
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoate
CID 7655602
4-methyl-3-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7655380
4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876
3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 27432553
3-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514280
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2023109
3-[(5Z)-5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2202083
4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4515222
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528327
(5Z)-3-(4-ethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528469

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 7730002) is 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S.
What is the InChIKey of 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is OJYPMPRRALYNLG-UNOMPAQXSA-M. The full InChI is InChI=1S/C22H15NO3S2/c1-13-9-10-16(21(25)26)11-18(13)23-20(24)19(28-22(23)27)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-12H,1H3,(H,25,26)/p-1/b19-12-.
What are the key properties of 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 404.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 7730002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).