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

C15H12N2O3S2 — CID 1202403

IUPAC3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C15H12N2O3S2/c18-13(19)5-6-17-14(20)12(22-15(17)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,7-8,20H,5-6H2,(H,18,19)
InChIKeyKYZNGNHAVTXXSK-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.72
Rot. Bonds4

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

3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (PubChem CID 1202403) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
PubChem CID1202403
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=S
InChIInChI=1S/C15H12N2O3S2/c18-13(19)5-6-17-14(20)12(22-15(17)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,7-8,20H,5-6H2,(H,18,19)
InChIKeyKYZNGNHAVTXXSK-UHFFFAOYSA-N
XLogP3.72
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.72
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 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (CID 1202403) is 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is O=C(O)CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=S.
What is the InChIKey of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is KYZNGNHAVTXXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c18-13(19)5-6-17-14(20)12(22-15(17)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,7-8,20H,5-6H2,(H,18,19).
What are the key properties of 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 332.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 1202403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).