6-[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 58643189

IUPAC6-[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)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C23H15F2N3O4S3/c24-16-3-1-12(8-17(16)25)14-7-15(34-11-14)9-18-21(30)28(23(33)35-18)6-5-20(29)27-19-4-2-13(10-26-19)22(31)32/h1-4,7-11H,5-6H2,(H,31,32)(H,26,27,29)/b18-9-
InChIKeyCGQSEPNBBJMKTF-NVMNQCDNSA-N
MW531.59 g/mol
LogP5.02
Rot. Bonds7

About 6-[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

6-[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 58643189) has the molecular formula C23H15F2N3O4S3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 6-[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 Name6-[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 CID58643189
Molecular FormulaC23H15F2N3O4S3
Molecular Weight531.59 g/mol
Exact Mass531.02
IUPAC Name6-[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)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C23H15F2N3O4S3/c24-16-3-1-12(8-17(16)25)14-7-15(34-11-14)9-18-21(30)28(23(33)35-18)6-5-20(29)27-19-4-2-13(10-26-19)22(31)32/h1-4,7-11H,5-6H2,(H,31,32)(H,26,27,29)/b18-9-
InChIKeyCGQSEPNBBJMKTF-NVMNQCDNSA-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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Related Compounds

2-[(3-Methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 112726150
5-[6-[(4-Fluorobenzoyl)amino]-5-methyl-3-pyridyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25024297
5-[6-[(4-Fluorobenzoyl)amino]-3-pyridyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25026873
2-[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43811692
6-[[4-Amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 11314872
6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
CID 16118412
6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
CID 16660573
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123484
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25128122
Methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate
CID 58487014
6-[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 58642417
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

Frequently Asked Questions

What is the IUPAC name of 6-[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 6-[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 58643189) is 6-[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 6-[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 6-[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)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[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 CGQSEPNBBJMKTF-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H15F2N3O4S3/c24-16-3-1-12(8-17(16)25)14-7-15(34-11-14)9-18-21(30)28(23(33)35-18)6-5-20(29)27-19-4-2-13(10-26-19)22(31)32/h1-4,7-11H,5-6H2,(H,31,32)(H,26,27,29)/b18-9-.
What are the key properties of 6-[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?
6-[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 6-[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 58643189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).