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

C23H15ClF6N4O6S2 — CID 91293146

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

2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 91293146) has the molecular formula C23H15ClF6N4O6S2 and a molecular weight of 656.97 g/mol. Its IUPAC name is 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 91293146
• Molecular Formula: C23H15ClF6N4O6S2
• Molecular Weight: 656.97 g/mol
• Exact Mass: 656.00
• IUPAC Name: 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)CN1C(=O)C(=Cc2[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(=O)c2Cl)SC1=S
• InChI: InChI=1S/C23H15ClF6N4O6S2/c24-19-13(5-15-20(40)34(21(41)42-15)8-17(37)31-6-16(36)32-7-18(38)39)33-12(4-14(19)35)9-1-10(22(25,26)27)3-11(2-9)23(28,29)30/h1-5H,6-8H2,(H,31,37)(H,32,36)(H,33,35)(H,38,39)
• InChIKey: VMTNFBHBNWZUMV-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 148.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.97
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
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-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid (CID 91293146) is 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CN1C(=O)C(=Cc2[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(=O)c2Cl)SC1=S.

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

The InChIKey is VMTNFBHBNWZUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF6N4O6S2/c24-19-13(5-15-20(40)34(21(41)42-15)8-17(37)31-6-16(36)32-7-18(38)39)33-12(4-14(19)35)9-1-10(22(25,26)27)3-11(2-9)23(28,29)30/h1-5H,6-8H2,(H,31,37)(H,32,36)(H,33,35)(H,38,39).

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

2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 656.97 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[5-[[6-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-oxo-1H-pyridin-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 91293146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).