4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid

C24H17F2N3O4S3 — CID 58642817

IUPAC4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C24H17F2N3O4S3/c25-17-2-1-14(9-18(17)26)15-8-16(35-12-15)10-20-22(31)29(24(34)36-20)6-4-21(30)28-11-13-3-5-27-19(7-13)23(32)33/h1-3,5,7-10,12H,4,6,11H2,(H,28,30)(H,32,33)/b20-10-
InChIKeyDTKBLVQYZBHICU-JMIUGGIZSA-N
MW545.61 g/mol
LogP4.69
Rot. Bonds8

About 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid

4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 58642817) has the molecular formula C24H17F2N3O4S3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
PubChem CID58642817
Molecular FormulaC24H17F2N3O4S3
Molecular Weight545.61 g/mol
Exact Mass545.03
IUPAC Name4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C24H17F2N3O4S3/c25-17-2-1-14(9-18(17)26)15-8-16(35-12-15)10-20-22(31)29(24(34)36-20)6-4-21(30)28-11-13-3-5-27-19(7-13)23(32)33/h1-3,5,7-10,12H,4,6,11H2,(H,28,30)(H,32,33)/b20-10-
InChIKeyDTKBLVQYZBHICU-JMIUGGIZSA-N
XLogP4.69
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid (CID 58642817) is 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)NCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is DTKBLVQYZBHICU-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H17F2N3O4S3/c25-17-2-1-14(9-18(17)26)15-8-16(35-12-15)10-20-22(31)29(24(34)36-20)6-4-21(30)28-11-13-3-5-27-19(7-13)23(32)33/h1-3,5,7-10,12H,4,6,11H2,(H,28,30)(H,32,33)/b20-10-.
What are the key properties of 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?
4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).