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

C20H17N3O3S — CID 28605400

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc2ccccc2[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O3S/c1-2-23(20-22-15-9-5-6-10-17(15)27-20)18(24)12-26-19(25)16-11-13-7-3-4-8-14(13)21-16/h3-11,21H,2,12H2,1H3
InChIKeyFLWABESZOONCRF-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.99
Rot. Bonds5

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

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 28605400) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID28605400
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc2ccccc2[nH]1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O3S/c1-2-23(20-22-15-9-5-6-10-17(15)27-20)18(24)12-26-19(25)16-11-13-7-3-4-8-14(13)21-16/h3-11,21H,2,12H2,1H3
InChIKeyFLWABESZOONCRF-UHFFFAOYSA-N
XLogP3.99
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9451057
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703152
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 27544184
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 42918412
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825641
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55477171

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate (CID 28605400) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate is CCN(C(=O)COC(=O)c1cc2ccccc2[nH]1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is FLWABESZOONCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-23(20-22-15-9-5-6-10-17(15)27-20)18(24)12-26-19(25)16-11-13-7-3-4-8-14(13)21-16/h3-11,21H,2,12H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 28605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).