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

C23H15F2N3O4S3 — CID 58643261

IUPAC4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C23H15F2N3O4S3/c24-16-2-1-12(8-17(16)25)13-7-15(34-11-13)10-19-21(30)28(23(33)35-19)6-4-20(29)27-14-3-5-26-18(9-14)22(31)32/h1-3,5,7-11H,4,6H2,(H,31,32)(H,26,27,29)/b19-10-
InChIKeyQLIRNEPLVNNKST-GRSHGNNSSA-N
MW531.59 g/mol
LogP5.02
Rot. Bonds7

About 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]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]pyridine-2-carboxylic acid (PubChem CID 58643261) has the molecular formula C23H15F2N3O4S3 and a molecular weight of 531.59 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]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]pyridine-2-carboxylic acid
PubChem CID58643261
Molecular FormulaC23H15F2N3O4S3
Molecular Weight531.59 g/mol
Exact Mass531.02
IUPAC Name4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C23H15F2N3O4S3/c24-16-2-1-12(8-17(16)25)13-7-15(34-11-13)10-19-21(30)28(23(33)35-19)6-4-20(29)27-14-3-5-26-18(9-14)22(31)32/h1-3,5,7-11H,4,6H2,(H,31,32)(H,26,27,29)/b19-10-
InChIKeyQLIRNEPLVNNKST-GRSHGNNSSA-N
XLogP5.02
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.02
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]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]pyridine-2-carboxylic acid (CID 58643261) is 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]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]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]pyridine-2-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccnc(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]pyridine-2-carboxylic acid?
The InChIKey is QLIRNEPLVNNKST-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H15F2N3O4S3/c24-16-2-1-12(8-17(16)25)13-7-15(34-11-13)10-19-21(30)28(23(33)35-19)6-4-20(29)27-14-3-5-26-18(9-14)22(31)32/h1-3,5,7-11H,4,6H2,(H,31,32)(H,26,27,29)/b19-10-.
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]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]pyridine-2-carboxylic acid has a molecular weight of 531.59 g/mol, XLogP of 5.02, 7 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 58643261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).