[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C19H14N2O3S — CID 7043789

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H14N2O3S/c1-11-18(13-4-2-3-5-14(13)21-11)16(22)9-24-19(23)12-6-7-15-17(8-12)25-10-20-15/h2-8,10,21H,9H2,1H3
InChIKeyJXQJKCYFYSICEO-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.13
Rot. Bonds4

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7043789) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7043789
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H14N2O3S/c1-11-18(13-4-2-3-5-14(13)21-11)16(22)9-24-19(23)12-6-7-15-17(8-12)25-10-20-15/h2-8,10,21H,9H2,1H3
InChIKeyJXQJKCYFYSICEO-UHFFFAOYSA-N
XLogP4.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2689685
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904136
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2669339
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448292
2-(4-acetylphenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7763763
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190280

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 7043789) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is JXQJKCYFYSICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-11-18(13-4-2-3-5-14(13)21-11)16(22)9-24-19(23)12-6-7-15-17(8-12)25-10-20-15/h2-8,10,21H,9H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7043789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).