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

C23H15F2N3O4S3 — CID 58644340

IUPAC2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cc(C(=O)O)ccn1
InChIInChI=1S/C23H15F2N3O4S3/c24-16-2-1-12(8-17(16)25)14-7-15(34-11-14)10-18-21(30)28(23(33)35-18)6-4-20(29)27-19-9-13(22(31)32)3-5-26-19/h1-3,5,7-11H,4,6H2,(H,31,32)(H,26,27,29)/b18-10-
InChIKeyWUMHATAXBPJOJL-ZDLGFXPLSA-N
MW531.59 g/mol
LogP5.02
Rot. Bonds7

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

2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid (PubChem CID 58644340) has the molecular formula C23H15F2N3O4S3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid
PubChem CID58644340
Molecular FormulaC23H15F2N3O4S3
Molecular Weight531.59 g/mol
Exact Mass531.02
IUPAC Name2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cc(C(=O)O)ccn1
InChIInChI=1S/C23H15F2N3O4S3/c24-16-2-1-12(8-17(16)25)14-7-15(34-11-14)10-18-21(30)28(23(33)35-18)6-4-20(29)27-19-9-13(22(31)32)3-5-26-19/h1-3,5,7-11H,4,6H2,(H,31,32)(H,26,27,29)/b18-10-
InChIKeyWUMHATAXBPJOJL-ZDLGFXPLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid (CID 58644340) is 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid?
The InChIKey is WUMHATAXBPJOJL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H15F2N3O4S3/c24-16-2-1-12(8-17(16)25)14-7-15(34-11-14)10-18-21(30)28(23(33)35-18)6-4-20(29)27-19-9-13(22(31)32)3-5-26-19/h1-3,5,7-11H,4,6H2,(H,31,32)(H,26,27,29)/b18-10-.
What are the key properties of 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid?
2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-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 2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 58644340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).