methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate

C19H20N2O4S2 — CID 135827423

IUPACmethyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S
InChIInChI=1S/C19H20N2O4S2/c1-11-7-8-13-12(10-11)15(17(23)20-13)16-18(24)21(19(26)27-16)9-5-3-4-6-14(22)25-2/h7-8,10,24H,3-6,9H2,1-2H3
InChIKeyZRGGHNZGVKTIMI-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.39
Rot. Bonds7

About methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate

methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate (PubChem CID 135827423) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
PubChem CID135827423
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Namemethyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S
InChIInChI=1S/C19H20N2O4S2/c1-11-7-8-13-12(10-11)15(17(23)20-13)16-18(24)21(19(26)27-16)9-5-3-4-6-14(22)25-2/h7-8,10,24H,3-6,9H2,1-2H3
InChIKeyZRGGHNZGVKTIMI-UHFFFAOYSA-N
XLogP2.39
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-hydroxy-5-(5-nitro-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135597795
propyl 3-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135597786
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
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
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
3-[3-[(4-chlorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-5-nitroindol-2-one
CID 4695429
5-chloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-7-methylindol-2-one
CID 137109015
methyl 4-(4-methyl-2-oxo-1-pyridinyl)butanoate
CID 62960871
carbon dioxide;5,7-dichloro-3-(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 176547275
methyl 4-(2-methyl-6-oxo-1-pyridinyl)butanoate
CID 60875653

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate?
The IUPAC name of methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate (CID 135827423) is methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate.
What is the SMILES notation for methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate?
The canonical SMILES for methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate is COC(=O)CCCCCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)sc1=S.
What is the InChIKey of methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate?
The InChIKey is ZRGGHNZGVKTIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-11-7-8-13-12(10-11)15(17(23)20-13)16-18(24)21(19(26)27-16)9-5-3-4-6-14(22)25-2/h7-8,10,24H,3-6,9H2,1-2H3.
What are the key properties of methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate?
methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate has a molecular weight of 404.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]hexanoate is sourced from PubChem (CID 135827423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).