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

C23H19F3N2O4S2 — CID 135475721

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

6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 135475721) has the molecular formula C23H19F3N2O4S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
• PubChem CID: 135475721
• Molecular Formula: C23H19F3N2O4S2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.07
• IUPAC Name: 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCn1c(O)c(/C=c2\cc/c(=C3\C=c4ccc(C(F)(F)F)cc4=N3)o2)sc1=S
• InChI: InChI=1S/C23H19F3N2O4S2/c24-23(25,26)14-6-5-13-10-17(27-16(13)11-14)18-8-7-15(32-18)12-19-21(31)28(22(33)34-19)9-3-1-2-4-20(29)30/h5-8,10-12,31H,1-4,9H2,(H,29,30)/b15-12+,18-17-
• InChIKey: LACOTRFXUXXCGK-WBZXNMJOSA-N
• XLogP: 3.29
• TPSA: 87.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.29
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-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid (CID 135475721) is 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid is O=C(O)CCCCCn1c(O)c(/C=c2\cc/c(=C3\C=c4ccc(C(F)(F)F)cc4=N3)o2)sc1=S.

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

The InChIKey is LACOTRFXUXXCGK-WBZXNMJOSA-N. The full InChI is InChI=1S/C23H19F3N2O4S2/c24-23(25,26)14-6-5-13-10-17(27-16(13)11-14)18-8-7-15(32-18)12-19-21(31)28(22(33)34-19)9-3-1-2-4-20(29)30/h5-8,10-12,31H,1-4,9H2,(H,29,30)/b15-12+,18-17-.

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

6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 508.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 135475721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).