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

C18H18N2O3S2 — CID 4992086

IUPAC2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H18N2O3S2/c1-2-3-8-14(17(22)23)20-16(21)15(25-18(20)24)9-11-10-19-13-7-5-4-6-12(11)13/h4-7,9-10,14,21H,2-3,8H2,1H3,(H,22,23)
InChIKeyHAYGQRMDDHGCKK-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.06
Rot. Bonds6

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

2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 4992086) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
PubChem CID4992086
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C18H18N2O3S2/c1-2-3-8-14(17(22)23)20-16(21)15(25-18(20)24)9-11-10-19-13-7-5-4-6-12(11)13/h4-7,9-10,14,21H,2-3,8H2,1H3,(H,22,23)
InChIKeyHAYGQRMDDHGCKK-UHFFFAOYSA-N
XLogP5.06
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The IUPAC name of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (CID 4992086) is 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is CCCCC(C(=O)O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The InChIKey is HAYGQRMDDHGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-2-3-8-14(17(22)23)20-16(21)15(25-18(20)24)9-11-10-19-13-7-5-4-6-12(11)13/h4-7,9-10,14,21H,2-3,8H2,1H3,(H,22,23).
What are the key properties of 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 374.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 4992086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).