6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid

C22H20N2O4S2 — CID 135412937

About 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid

6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 135412937) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
• PubChem CID: 135412937
• Molecular Formula: C22H20N2O4S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.09
• IUPAC Name: 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCn1c(O)c(/C=c2\cc/c(=c3\ccc4c(c3)C=CN=4)o2)sc1=S
• InChI: InChI=1S/C22H20N2O4S2/c25-20(26)4-2-1-3-11-24-21(27)19(30-22(24)29)13-16-6-8-18(28-16)15-5-7-17-14(12-15)9-10-23-17/h5-10,12-13,27H,1-4,11H2,(H,25,26)/b16-13+,18-15-
• InChIKey: UTPUOMJBCQTLTP-GPJXYEHOSA-N
• XLogP: 3.94
• TPSA: 87.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (CID 135412937) is 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is O=C(O)CCCCCn1c(O)c(/C=c2\cc/c(=c3\ccc4c(c3)C=CN=4)o2)sc1=S.

What is the InChIKey of 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?

The InChIKey is UTPUOMJBCQTLTP-GPJXYEHOSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c25-20(26)4-2-1-3-11-24-21(27)19(30-22(24)29)13-16-6-8-18(28-16)15-5-7-17-14(12-15)9-10-23-17/h5-10,12-13,27H,1-4,11H2,(H,25,26)/b16-13+,18-15-.

What are the key properties of 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?

6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 440.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 135412937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).