3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate

C17H10NO3S2- — CID 4133388

IUPAC3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
SMILESO=C([O-])c1cccc(N2C(=O)C(=Cc3ccccc3)SC2=S)c1
InChIInChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/p-1
InChIKeyZXNFVGYFPHSNJJ-UHFFFAOYSA-M
MW340.41 g/mol
LogP2.46
Rot. Bonds3

About 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate

3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate (PubChem CID 4133388) has the molecular formula C17H10NO3S2- and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate.

Molecular Properties

Compound Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
PubChem CID4133388
Molecular FormulaC17H10NO3S2-
Molecular Weight340.41 g/mol
Exact Mass340.01
IUPAC Name3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
SMILESO=C([O-])c1cccc(N2C(=O)C(=Cc3ccccc3)SC2=S)c1
InChIInChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/p-1
InChIKeyZXNFVGYFPHSNJJ-UHFFFAOYSA-M
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.46
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

3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081323
3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6997309
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2023109
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634
3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2408325
3-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2361389
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
The IUPAC name of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate (CID 4133388) is 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate.
What is the SMILES notation for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
The canonical SMILES for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate is O=C([O-])c1cccc(N2C(=O)C(=Cc3ccccc3)SC2=S)c1.
What is the InChIKey of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
The InChIKey is ZXNFVGYFPHSNJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/p-1.
What are the key properties of 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate has a molecular weight of 340.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate is sourced from PubChem (CID 4133388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).