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

C21H14F6N4O4S2 — CID 58642911

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

2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid (PubChem CID 58642911) has the molecular formula C21H14F6N4O4S2 and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid
• PubChem CID: 58642911
• Molecular Formula: C21H14F6N4O4S2
• Molecular Weight: 564.49 g/mol
• Exact Mass: 564.04
• IUPAC Name: 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNN1C(=O)/C(=C/c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)SC1=S
• InChI: InChI=1S/C21H14F6N4O4S2/c22-20(23,24)11-4-10(5-12(6-11)21(25,26)27)14-3-1-2-13(30-14)7-15-18(35)31(19(36)37-15)29-8-16(32)28-9-17(33)34/h1-7,29H,8-9H2,(H,28,32)(H,33,34)/b15-7-
• InChIKey: ZMRSDSFDZYGVTB-CHHVJCJISA-N
• XLogP: 3.69
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
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-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid (CID 58642911) is 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=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-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid?

The InChIKey is ZMRSDSFDZYGVTB-CHHVJCJISA-N. The full InChI is InChI=1S/C21H14F6N4O4S2/c22-20(23,24)11-4-10(5-12(6-11)21(25,26)27)14-3-1-2-13(30-14)7-15-18(35)31(19(36)37-15)29-8-16(32)28-9-17(33)34/h1-7,29H,8-9H2,(H,28,32)(H,33,34)/b15-7-.

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

2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid has a molecular weight of 564.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 58642911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).