2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C15H12N2O3S2 — CID 135459114

IUPAC2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC1=Nc2ccccc2/C1=C\c1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C15H12N2O3S2/c1-8-10(9-4-2-3-5-11(9)16-8)6-12-14(20)17(7-13(18)19)15(21)22-12/h2-6,20H,7H2,1H3,(H,18,19)/b10-6-
InChIKeyQOFXRTFPBUJFMT-POHAHGRESA-N
MW332.41 g/mol
LogP3.72
Rot. Bonds3

About 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 135459114) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID135459114
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC1=Nc2ccccc2/C1=C\c1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C15H12N2O3S2/c1-8-10(9-4-2-3-5-11(9)16-8)6-12-14(20)17(7-13(18)19)15(21)22-12/h2-6,20H,7H2,1H3,(H,18,19)/b10-6-
InChIKeyQOFXRTFPBUJFMT-POHAHGRESA-N
XLogP3.72
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 135459114) is 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CC1=Nc2ccccc2/C1=C\c1sc(=S)n(CC(=O)O)c1O.
What is the InChIKey of 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is QOFXRTFPBUJFMT-POHAHGRESA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-8-10(9-4-2-3-5-11(9)16-8)6-12-14(20)17(7-13(18)19)15(21)22-12/h2-6,20H,7H2,1H3,(H,18,19)/b10-6-.
What are the key properties of 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 332.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 135459114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).