acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

C21H18N2O4S2 — CID 135691190

IUPACacetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCC(=O)O.O=C1N=c2ccccc2=C1c1sc(=S)n(CCc2ccccc2)c1O
InChIInChI=1S/C19H14N2O2S2.C2H4O2/c22-17-15(13-8-4-5-9-14(13)20-17)16-18(23)21(19(24)25-16)11-10-12-6-2-1-3-7-12;1-2(3)4/h1-9,23H,10-11H2;1H3,(H,3,4)
InChIKeyKFOZMYZYZYUYKL-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.68
Rot. Bonds4

About acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135691190) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Nameacetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID135691190
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Nameacetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCC(=O)O.O=C1N=c2ccccc2=C1c1sc(=S)n(CCc2ccccc2)c1O
InChIInChI=1S/C19H14N2O2S2.C2H4O2/c22-17-15(13-8-4-5-9-14(13)20-17)16-18(23)21(19(24)25-16)11-10-12-6-2-1-3-7-12;1-2(3)4/h1-9,23H,10-11H2;1H3,(H,3,4)
InChIKeyKFOZMYZYZYUYKL-UHFFFAOYSA-N
XLogP2.68
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.68
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 acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 135691190) is acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is CC(=O)O.O=C1N=c2ccccc2=C1c1sc(=S)n(CCc2ccccc2)c1O.
What is the InChIKey of acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is KFOZMYZYZYUYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S2.C2H4O2/c22-17-15(13-8-4-5-9-14(13)20-17)16-18(23)21(19(24)25-16)11-10-12-6-2-1-3-7-12;1-2(3)4/h1-9,23H,10-11H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 426.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135691190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).