6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C23H19F6NO3S3 — CID 58642214

About 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58642214) has the molecular formula C23H19F6NO3S3 and a molecular weight of 567.60 g/mol. Its IUPAC name is 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58642214
• Molecular Formula: C23H19F6NO3S3
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.04
• IUPAC Name: 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)csc1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
• InChI: InChI=1S/C23H19F6NO3S3/c1-12-16(13-7-14(22(24,25)26)9-15(8-13)23(27,28)29)11-35-17(12)10-18-20(33)30(21(34)36-18)6-4-2-3-5-19(31)32/h7-11H,2-6H2,1H3,(H,31,32)/b18-10-
• InChIKey: STXQOEPHVANPPE-ZDLGFXPLSA-N
• XLogP: 7.61
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58642214) is 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)csc1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O.

What is the InChIKey of 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is STXQOEPHVANPPE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H19F6NO3S3/c1-12-16(13-7-14(22(24,25)26)9-15(8-13)23(27,28)29)11-35-17(12)10-18-20(33)30(21(34)36-18)6-4-2-3-5-19(31)32/h7-11H,2-6H2,1H3,(H,31,32)/b18-10-.

What are the key properties of 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 567.60 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58642214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).