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

C18H18N2O3S2 — CID 135993357

IUPAC6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H18N2O3S2/c21-16(22)8-2-1-5-9-20-17(23)15(25-18(20)24)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,21,22)/b12-10-
InChIKeyBTQYYSPQZITGOR-BENRWUELSA-N
MW374.49 g/mol
LogP4.89
Rot. Bonds7

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

6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 135993357) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
PubChem CID135993357
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H18N2O3S2/c21-16(22)8-2-1-5-9-20-17(23)15(25-18(20)24)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,21,22)/b12-10-
InChIKeyBTQYYSPQZITGOR-BENRWUELSA-N
XLogP4.89
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The IUPAC name of 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (CID 135993357) is 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The canonical SMILES for 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is O=C(O)CCCCCn1c(O)c(/C=C2/C=Nc3ccccc32)sc1=S.
What is the InChIKey of 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The InChIKey is BTQYYSPQZITGOR-BENRWUELSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c21-16(22)8-2-1-5-9-20-17(23)15(25-18(20)24)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,10-11,23H,1-2,5,8-9H2,(H,21,22)/b12-10-.
What are the key properties of 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 374.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 135993357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).