[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C21H19N3O3S — CID 55540561

IUPAC[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCC(OC(=O)c1c[nH]c2ccccc12)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H19N3O3S/c1-13(27-21(26)15-11-22-16-8-4-3-7-14(15)16)20(25)24(2)12-19-23-17-9-5-6-10-18(17)28-19/h3-11,13,22H,12H2,1-2H3
InChIKeySAXYLSJPDWIRPV-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.98
Rot. Bonds5

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 55540561) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
PubChem CID55540561
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCC(OC(=O)c1c[nH]c2ccccc12)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H19N3O3S/c1-13(27-21(26)15-11-22-16-8-4-3-7-14(15)16)20(25)24(2)12-19-23-17-9-5-6-10-18(17)28-19/h3-11,13,22H,12H2,1-2H3
InChIKeySAXYLSJPDWIRPV-UHFFFAOYSA-N
XLogP3.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55541601
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55540726
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 55526282
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 55540561) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate is CC(OC(=O)c1c[nH]c2ccccc12)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is SAXYLSJPDWIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(27-21(26)15-11-22-16-8-4-3-7-14(15)16)20(25)24(2)12-19-23-17-9-5-6-10-18(17)28-19/h3-11,13,22H,12H2,1-2H3.
What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 55540561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).