methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate

C15H12N2O4S2 — CID 135597773

IUPACmethyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESCOC(=O)CCn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C15H12N2O4S2/c1-21-10(18)6-7-17-14(20)12(23-15(17)22)11-8-4-2-3-5-9(8)16-13(11)19/h2-5,20H,6-7H2,1H3
InChIKeyUDEVFPLCHDYCAD-UHFFFAOYSA-N
MW348.41 g/mol
LogP0.91
Rot. Bonds4

About methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate

methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (PubChem CID 135597773) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
PubChem CID135597773
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Namemethyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESCOC(=O)CCn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C15H12N2O4S2/c1-21-10(18)6-7-17-14(20)12(23-15(17)22)11-8-4-2-3-5-9(8)16-13(11)19/h2-5,20H,6-7H2,1H3
InChIKeyUDEVFPLCHDYCAD-UHFFFAOYSA-N
XLogP0.91
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (CID 135597773) is methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is COC(=O)CCn1c(O)c(C2=c3ccccc3=NC2=O)sc1=S.
What is the InChIKey of methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The InChIKey is UDEVFPLCHDYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-21-10(18)6-7-17-14(20)12(23-15(17)22)11-8-4-2-3-5-9(8)16-13(11)19/h2-5,20H,6-7H2,1H3.
What are the key properties of methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate has a molecular weight of 348.41 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is sourced from PubChem (CID 135597773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).