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

C25H15F6N3O4S3 — CID 58642353

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]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]pyridine-2-carboxylic acid (PubChem CID 58642353) has the molecular formula C25H15F6N3O4S3 and a molecular weight of 631.60 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]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
• PubChem CID: 58642353
• Molecular Formula: C25H15F6N3O4S3
• Molecular Weight: 631.60 g/mol
• Exact Mass: 631.01
• IUPAC Name: 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)Nc1ccnc(C(=O)O)c1
• InChI: InChI=1S/C25H15F6N3O4S3/c26-24(27,28)14-5-12(6-15(8-14)25(29,30)31)13-7-17(40-11-13)10-19-21(36)34(23(39)41-19)4-2-20(35)33-16-1-3-32-18(9-16)22(37)38/h1,3,5-11H,2,4H2,(H,37,38)(H,32,33,35)/b19-10-
• InChIKey: VASMRQGTECJWRM-GRSHGNNSSA-N
• XLogP: 6.78
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

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]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]pyridine-2-carboxylic acid (CID 58642353) 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]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]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]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)Nc1ccnc(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]pyridine-2-carboxylic acid?

The InChIKey is VASMRQGTECJWRM-GRSHGNNSSA-N. The full InChI is InChI=1S/C25H15F6N3O4S3/c26-24(27,28)14-5-12(6-15(8-14)25(29,30)31)13-7-17(40-11-13)10-19-21(36)34(23(39)41-19)4-2-20(35)33-16-1-3-32-18(9-16)22(37)38/h1,3,5-11H,2,4H2,(H,37,38)(H,32,33,35)/b19-10-.

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]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]pyridine-2-carboxylic acid has a molecular weight of 631.60 g/mol, XLogP of 6.78, 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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).