3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

C27H21F3N2O3S2 — CID 16629693

About 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 16629693) has the molecular formula C27H21F3N2O3S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 16629693
• Molecular Formula: C27H21F3N2O3S2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.09
• IUPAC Name: 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H21F3N2O3S2/c28-27(29,30)21-11-4-5-12-22(21)31-24(33)13-14-32-25(34)23(37-26(32)36)16-19-9-6-10-20(15-19)35-17-18-7-2-1-3-8-18/h1-12,15-16H,13-14,17H2,(H,31,33)/b23-16-
• InChIKey: AQQVLNQFAXOQEE-KQWNVCNZSA-N
• XLogP: 6.51
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	6.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 16629693) is 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The InChIKey is AQQVLNQFAXOQEE-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H21F3N2O3S2/c28-27(29,30)21-11-4-5-12-22(21)31-24(33)13-14-32-25(34)23(37-26(32)36)16-19-9-6-10-20(15-19)35-17-18-7-2-1-3-8-18/h1-12,15-16H,13-14,17H2,(H,31,33)/b23-16-.

What are the key properties of 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 542.60 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16629693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).