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

C26H17F6N3O4S3 — CID 58642891

IUPAC4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C26H17F6N3O4S3/c27-25(28,29)16-6-14(7-17(9-16)26(30,31)32)15-8-18(41-12-15)10-20-22(37)35(24(40)42-20)4-2-21(36)34-11-13-1-3-33-19(5-13)23(38)39/h1,3,5-10,12H,2,4,11H2,(H,34,36)(H,38,39)/b20-10-
InChIKeyZYXYZSQYMBPDCX-JMIUGGIZSA-N
MW645.63 g/mol
LogP6.45
Rot. Bonds8

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

4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 58642891) has the molecular formula C26H17F6N3O4S3 and a molecular weight of 645.63 g/mol. Its IUPAC name is 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
PubChem CID58642891
Molecular FormulaC26H17F6N3O4S3
Molecular Weight645.63 g/mol
Exact Mass645.03
IUPAC Name4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C26H17F6N3O4S3/c27-25(28,29)16-6-14(7-17(9-16)26(30,31)32)15-8-18(41-12-15)10-20-22(37)35(24(40)42-20)4-2-21(36)34-11-13-1-3-33-19(5-13)23(38)39/h1,3,5-10,12H,2,4,11H2,(H,34,36)(H,38,39)/b20-10-
InChIKeyZYXYZSQYMBPDCX-JMIUGGIZSA-N
XLogP6.45
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 56.45
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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid (CID 58642891) is 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)NCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is ZYXYZSQYMBPDCX-JMIUGGIZSA-N. The full InChI is InChI=1S/C26H17F6N3O4S3/c27-25(28,29)16-6-14(7-17(9-16)26(30,31)32)15-8-18(41-12-15)10-20-22(37)35(24(40)42-20)4-2-21(36)34-11-13-1-3-33-19(5-13)23(38)39/h1,3,5-10,12H,2,4,11H2,(H,34,36)(H,38,39)/b20-10-.
What are the key properties of 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?
4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 645.63 g/mol, XLogP of 6.45, 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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).