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

C20H13BrClF3N2O2S2 — CID 6201148

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

3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 6201148) has the molecular formula C20H13BrClF3N2O2S2 and a molecular weight of 549.82 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 6201148
• Molecular Formula: C20H13BrClF3N2O2S2
• Molecular Weight: 549.82 g/mol
• Exact Mass: 547.92
• IUPAC Name: 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C20H13BrClF3N2O2S2/c21-12-3-1-2-11(8-12)9-16-18(29)27(19(30)31-16)7-6-17(28)26-15-5-4-13(22)10-14(15)20(23,24)25/h1-5,8-10H,6-7H2,(H,26,28)/b16-9-
• InChIKey: DVSAHLYHJOQMSH-SXGWCWSVSA-N
• XLogP: 6.35
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.82
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (CID 6201148) is 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccc(Cl)cc1C(F)(F)F.

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

The InChIKey is DVSAHLYHJOQMSH-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H13BrClF3N2O2S2/c21-12-3-1-2-11(8-12)9-16-18(29)27(19(30)31-16)7-6-17(28)26-15-5-4-13(22)10-14(15)20(23,24)25/h1-5,8-10H,6-7H2,(H,26,28)/b16-9-.

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

3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 549.82 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 6201148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).