2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C29H26F3NO6S2 — CID 162579031

About 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 162579031) has the molecular formula C29H26F3NO6S2 and a molecular weight of 605.66 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 162579031
• Molecular Formula: C29H26F3NO6S2
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.12
• IUPAC Name: 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC1CC(OC(F)(F)F)=CC=C1COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC(C)c1ccccc1
• InChI: InChI=1S/C29H26F3NO6S2/c1-17-12-22(39-29(30,31)32)10-9-21(17)16-37-23-11-8-19(13-24(23)38-18(2)20-6-4-3-5-7-20)14-25-27(36)33(15-26(34)35)28(40)41-25/h3-11,13-14,17-18H,12,15-16H2,1-2H3,(H,34,35)/b25-14-
• InChIKey: UAHDUJHVTDGGFC-QFEZKATASA-N
• XLogP: 6.88
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
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 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 162579031) is 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC1CC(OC(F)(F)F)=CC=C1COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC(C)c1ccccc1.

What is the InChIKey of 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is UAHDUJHVTDGGFC-QFEZKATASA-N. The full InChI is InChI=1S/C29H26F3NO6S2/c1-17-12-22(39-29(30,31)32)10-9-21(17)16-37-23-11-8-19(13-24(23)38-18(2)20-6-4-3-5-7-20)14-25-27(36)33(15-26(34)35)28(40)41-25/h3-11,13-14,17-18H,12,15-16H2,1-2H3,(H,34,35)/b25-14-.

What are the key properties of 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 605.66 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methoxy]-3-(1-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 162579031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).