[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate

C20H17N3O3S — CID 7561238

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3cc4ccccc4[nH]3)sc2c1
InChIInChI=1S/C20H17N3O3S/c1-11-7-12(2)18-16(8-11)27-20(23-18)22-17(24)10-26-19(25)15-9-13-5-3-4-6-14(13)21-15/h3-9,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyRBYUAMPIYGIHKF-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.19
Rot. Bonds4

About [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 7561238) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID7561238
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3cc4ccccc4[nH]3)sc2c1
InChIInChI=1S/C20H17N3O3S/c1-11-7-12(2)18-16(8-11)27-20(23-18)22-17(24)10-26-19(25)15-9-13-5-3-4-6-14(13)21-15/h3-9,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyRBYUAMPIYGIHKF-UHFFFAOYSA-N
XLogP4.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1H-indole-2-carboxylate
CID 7466205
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466038
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7680644
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7542246
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7542324
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methylphenyl)acetamide
CID 30848217
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7548274
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate (CID 7561238) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate is Cc1cc(C)c2nc(NC(=O)COC(=O)c3cc4ccccc4[nH]3)sc2c1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is RBYUAMPIYGIHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-7-12(2)18-16(8-11)27-20(23-18)22-17(24)10-26-19(25)15-9-13-5-3-4-6-14(13)21-15/h3-9,21H,10H2,1-2H3,(H,22,23,24).
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7561238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).