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

C18H18N2O4S2 — CID 135597786

IUPACpropyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESCCCOC(=O)CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S
InChIInChI=1S/C18H18N2O4S2/c1-3-8-24-13(21)6-7-20-17(23)15(26-18(20)25)14-11-9-10(2)4-5-12(11)19-16(14)22/h4-5,9,23H,3,6-8H2,1-2H3
InChIKeyVYNALWJXNOQBRX-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.00
Rot. Bonds6

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

propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (PubChem CID 135597786) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.

Molecular Properties

Compound Namepropyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
PubChem CID135597786
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Namepropyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
SMILESCCCOC(=O)CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S
InChIInChI=1S/C18H18N2O4S2/c1-3-8-24-13(21)6-7-20-17(23)15(26-18(20)25)14-11-9-10(2)4-5-12(11)19-16(14)22/h4-5,9,23H,3,6-8H2,1-2H3
InChIKeyVYNALWJXNOQBRX-UHFFFAOYSA-N
XLogP2.00
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
CID 135827423
methyl 3-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597773
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
CID 135603047
methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135597795
2-[3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]acetic acid
CID 137068011
3-(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-5-methylindol-2-one
CID 1271404
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
CID 1360153
5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188
methyl 2-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 4142278
5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135778616
3-[3-(2-ethylphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 4515352

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The IUPAC name of propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate (CID 135597786) is propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate.
What is the SMILES notation for propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The canonical SMILES for propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is CCCOC(=O)CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S.
What is the InChIKey of propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
The InChIKey is VYNALWJXNOQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-3-8-24-13(21)6-7-20-17(23)15(26-18(20)25)14-11-9-10(2)4-5-12(11)19-16(14)22/h4-5,9,23H,3,6-8H2,1-2H3.
What are the key properties of propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate?
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate has a molecular weight of 390.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate is sourced from PubChem (CID 135597786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).