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

C19H11F6N3O3S2 — CID 58642041

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

2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid (PubChem CID 58642041) has the molecular formula C19H11F6N3O3S2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid
• PubChem CID: 58642041
• Molecular Formula: C19H11F6N3O3S2
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.01
• IUPAC Name: 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid
• SMILES: O=C(O)CNN1C(=O)/C(=C/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)SC1=S
• InChI: InChI=1S/C19H11F6N3O3S2/c20-18(21,22)10-4-9(5-11(6-10)19(23,24)25)13-3-1-2-12(27-13)7-14-16(31)28(17(32)33-14)26-8-15(29)30/h1-7,26H,8H2,(H,29,30)/b14-7-
• InChIKey: QWFLWYNMODTLFO-AUWJEWJLSA-N
• XLogP: 4.58
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid?

The IUPAC name of 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid (CID 58642041) is 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid.

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

The canonical SMILES for 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid is O=C(O)CNN1C(=O)/C(=C/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)SC1=S.

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

The InChIKey is QWFLWYNMODTLFO-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H11F6N3O3S2/c20-18(21,22)10-4-9(5-11(6-10)19(23,24)25)13-3-1-2-12(27-13)7-14-16(31)28(17(32)33-14)26-8-15(29)30/h1-7,26H,8H2,(H,29,30)/b14-7-.

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

2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid has a molecular weight of 507.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 58642041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).