2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C25H15ClN2O6S2 — CID 18772916

About 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18772916) has the molecular formula C25H15ClN2O6S2 and a molecular weight of 538.99 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 18772916
• Molecular Formula: C25H15ClN2O6S2
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.01
• IUPAC Name: 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: N#Cc1ccccc1COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C25H15ClN2O6S2/c26-19-7-5-14(9-18(19)24(32)33-13-16-4-2-1-3-15(16)11-27)20-8-6-17(34-20)10-21-23(31)28(12-22(29)30)25(35)36-21/h1-10H,12-13H2,(H,29,30)/b21-10-
• InChIKey: SURAZNWXECGKBJ-FBHDLOMBSA-N
• XLogP: 5.11
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18772916) is 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is N#Cc1ccccc1COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)ccc1Cl.

What is the InChIKey of 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is SURAZNWXECGKBJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H15ClN2O6S2/c26-19-7-5-14(9-18(19)24(32)33-13-16-4-2-1-3-15(16)11-27)20-8-6-17(34-20)10-21-23(31)28(12-22(29)30)25(35)36-21/h1-10H,12-13H2,(H,29,30)/b21-10-.

What are the key properties of 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 538.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-[4-chloro-3-[(2-cyanophenyl)methoxycarbonyl]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18772916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).