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

C23H15F2N3O4S3 — CID 58644103

IUPAC5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C23H15F2N3O4S3/c24-17-2-1-12(7-18(17)25)14-6-16(34-11-14)8-19-21(30)28(23(33)35-19)4-3-20(29)27-15-5-13(22(31)32)9-26-10-15/h1-2,5-11H,3-4H2,(H,27,29)(H,31,32)/b19-8-
InChIKeyRJKQOMRETAPUCZ-UWVJOHFNSA-N
MW531.59 g/mol
LogP5.02
Rot. Bonds7

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

5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid (PubChem CID 58644103) has the molecular formula C23H15F2N3O4S3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
PubChem CID58644103
Molecular FormulaC23H15F2N3O4S3
Molecular Weight531.59 g/mol
Exact Mass531.02
IUPAC Name5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C23H15F2N3O4S3/c24-17-2-1-12(7-18(17)25)14-6-16(34-11-14)8-19-21(30)28(23(33)35-19)4-3-20(29)27-15-5-13(22(31)32)9-26-10-15/h1-2,5-11H,3-4H2,(H,27,29)(H,31,32)/b19-8-
InChIKeyRJKQOMRETAPUCZ-UWVJOHFNSA-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 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid (CID 58644103) is 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid?
The InChIKey is RJKQOMRETAPUCZ-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H15F2N3O4S3/c24-17-2-1-12(7-18(17)25)14-6-16(34-11-14)8-19-21(30)28(23(33)35-19)4-3-20(29)27-15-5-13(22(31)32)9-26-10-15/h1-2,5-11H,3-4H2,(H,27,29)(H,31,32)/b19-8-.
What are the key properties of 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid?
5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-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 5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 58644103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).