1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate

C19H16N2O2S — CID 38339297

IUPAC1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
SMILESCc1[nH]c2ccccc2c1CC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C19H16N2O2S/c1-12-14(13-6-2-3-7-15(13)20-12)10-19(22)23-11-18-21-16-8-4-5-9-17(16)24-18/h2-9,20H,10-11H2,1H3
InChIKeyMFFQOOJUJPZYMK-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.37
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate

1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate (PubChem CID 38339297) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
PubChem CID38339297
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
SMILESCc1[nH]c2ccccc2c1CC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C19H16N2O2S/c1-12-14(13-6-2-3-7-15(13)20-12)10-19(22)23-11-18-21-16-8-4-5-9-17(16)24-18/h2-9,20H,10-11H2,1H3
InChIKeyMFFQOOJUJPZYMK-UHFFFAOYSA-N
XLogP4.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
(2-oxo-2-phenylmethoxyethyl) 2-(2-methyl-1H-indol-3-yl)acetate
CID 134405594
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
CID 46459730
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2082269
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 5132538

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate (CID 38339297) is 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate is Cc1[nH]c2ccccc2c1CC(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate?
The InChIKey is MFFQOOJUJPZYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12-14(13-6-2-3-7-15(13)20-12)10-19(22)23-11-18-21-16-8-4-5-9-17(16)24-18/h2-9,20H,10-11H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate?
1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate has a molecular weight of 336.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 38339297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).