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

C23H19F3N2O4S2 — CID 135508511

IUPAC6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(/C=c2/cc/c(=C3/C=c4ccc(C(F)(F)F)cc4=N3)o2)sc1=S
InChIInChI=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+
InChIKeyLACOTRFXUXXCGK-RTEPIGOCSA-N
MW508.54 g/mol
LogP3.29
Rot. Bonds7

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

6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 135508511) has the molecular formula C23H19F3N2O4S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
PubChem CID135508511
Molecular FormulaC23H19F3N2O4S2
Molecular Weight508.54 g/mol
Exact Mass508.07
IUPAC Name6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(/C=c2/cc/c(=C3/C=c4ccc(C(F)(F)F)cc4=N3)o2)sc1=S
InChIInChI=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+
InChIKeyLACOTRFXUXXCGK-RTEPIGOCSA-N
XLogP3.29
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-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-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid (CID 135508511) is 6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-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-[(Z)-[(5E)-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-[(Z)-[(5E)-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-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid?
The InChIKey is LACOTRFXUXXCGK-RTEPIGOCSA-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-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid?
6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-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-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 135508511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).