(2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid

C26H22ClFN2O4S2 — CID 73350595

About (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid

(2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (PubChem CID 73350595) has the molecular formula C26H22ClFN2O4S2 and a molecular weight of 545.06 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• PubChem CID: 73350595
• Molecular Formula: C26H22ClFN2O4S2
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.07
• IUPAC Name: (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• SMILES: CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S
• InChI: InChI=1S/C26H22ClFN2O4S2/c1-3-14(2)22(25(32)33)30-24(31)21(36-26(30)35)12-17-10-16-11-19(8-9-20(16)29-23(17)27)34-13-15-4-6-18(28)7-5-15/h4-12,14,22H,3,13H2,1-2H3,(H,32,33)/b21-12-/t14?,22-/m0/s1
• InChIKey: CIGUQRMRTSXRRY-SEUHCEMJSA-N
• XLogP: 6.31
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (CID 73350595) is (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

The canonical SMILES for (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S.

What is the InChIKey of (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

The InChIKey is CIGUQRMRTSXRRY-SEUHCEMJSA-N. The full InChI is InChI=1S/C26H22ClFN2O4S2/c1-3-14(2)22(25(32)33)30-24(31)21(36-26(30)35)12-17-10-16-11-19(8-9-20(16)29-23(17)27)34-13-15-4-6-18(28)7-5-15/h4-12,14,22H,3,13H2,1-2H3,(H,32,33)/b21-12-/t14?,22-/m0/s1.

What are the key properties of (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

(2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid has a molecular weight of 545.06 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[2-chloro-6-[(4-fluorophenyl)methoxy]quinolin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 73350595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).