2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid

C22H18F2N2O5S2 — CID 27426258

IUPAC2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid
SMILESCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)c1ccccc1C(=O)O
InChIInChI=1S/C22H18F2N2O5S2/c1-25(15-8-4-3-7-14(15)20(29)30)18(27)10-11-26-19(28)17(33-22(26)32)12-13-6-2-5-9-16(13)31-21(23)24/h2-9,12,21H,10-11H2,1H3,(H,29,30)/b17-12-
InChIKeyTVADWWYQCCPQIN-ATVHPVEESA-N
MW492.53 g/mol
LogP4.24
Rot. Bonds8

About 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid

2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid (PubChem CID 27426258) has the molecular formula C22H18F2N2O5S2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid
PubChem CID27426258
Molecular FormulaC22H18F2N2O5S2
Molecular Weight492.53 g/mol
Exact Mass492.06
IUPAC Name2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid
SMILESCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)c1ccccc1C(=O)O
InChIInChI=1S/C22H18F2N2O5S2/c1-25(15-8-4-3-7-14(15)20(29)30)18(27)10-11-26-19(28)17(33-22(26)32)12-13-6-2-5-9-16(13)31-21(23)24/h2-9,12,21H,10-11H2,1H3,(H,29,30)/b17-12-
InChIKeyTVADWWYQCCPQIN-ATVHPVEESA-N
XLogP4.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7912369
2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid
CID 43863653
6-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 29402883
ethyl 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2250537
ethyl 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2852822
4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 2316992
2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19182972
2-[methyl-[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27426141
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4179695
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16554412

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid?
The IUPAC name of 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid (CID 27426258) is 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid?
The canonical SMILES for 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid is CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid?
The InChIKey is TVADWWYQCCPQIN-ATVHPVEESA-N. The full InChI is InChI=1S/C22H18F2N2O5S2/c1-25(15-8-4-3-7-14(15)20(29)30)18(27)10-11-26-19(28)17(33-22(26)32)12-13-6-2-5-9-16(13)31-21(23)24/h2-9,12,21H,10-11H2,1H3,(H,29,30)/b17-12-.
What are the key properties of 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid?
2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid is sourced from PubChem (CID 27426258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).