3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one

C21H22N2O3S — CID 58872510

IUPAC3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2cc3sc(C)nc3cc2O)c2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-3-4-7-10-23-17-9-6-5-8-14(17)21(26,20(23)25)15-11-19-16(12-18(15)24)22-13(2)27-19/h5-6,8-9,11-12,24,26H,3-4,7,10H2,1-2H3
InChIKeyNKILVSIQYDBXPY-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.08
Rot. Bonds5

About 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one

3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one (PubChem CID 58872510) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one
PubChem CID58872510
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2cc3sc(C)nc3cc2O)c2ccccc21
InChIInChI=1S/C21H22N2O3S/c1-3-4-7-10-23-17-9-6-5-8-14(17)21(26,20(23)25)15-11-19-16(12-18(15)24)22-13(2)27-19/h5-6,8-9,11-12,24,26H,3-4,7,10H2,1-2H3
InChIKeyNKILVSIQYDBXPY-UHFFFAOYSA-N
XLogP4.08
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-1-pentylindol-2-one
CID 12004407
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
ethyl 2-[3-(4,5-difluoro-2-hydroxyphenyl)-3-hydroxy-2-oxoindol-1-yl]acetate
CID 58872506
3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one
CID 69108773
(3S)-1-hexyl-3-hydroxy-3-[(2S)-2-hydroxypropyl]indol-2-one
CID 9177416
ethyl 1-hexyl-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2-oxoindole-3-carboxylate
CID 143313905
2-amino-1'-pentylspiro[1H-[1,3,5]triazino[1,2-a]benzimidazole-4,3'-indole]-2'-one
CID 135762324
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
4-ethyl-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768290
1-butyl-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 18888271
1-butyl-1'-pentylspiro[2H-pyrrolo[2,3-b]pyridine-3,3'-indole]-2'-one
CID 122231208

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one?
The IUPAC name of 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one (CID 58872510) is 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one is CCCCCN1C(=O)C(O)(c2cc3sc(C)nc3cc2O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one?
The InChIKey is NKILVSIQYDBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-4-7-10-23-17-9-6-5-8-14(17)21(26,20(23)25)15-11-19-16(12-18(15)24)22-13(2)27-19/h5-6,8-9,11-12,24,26H,3-4,7,10H2,1-2H3.
What are the key properties of 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one?
3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one has a molecular weight of 382.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(5-hydroxy-2-methyl-1,3-benzothiazol-6-yl)-1-pentylindol-2-one is sourced from PubChem (CID 58872510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).