1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate

C21H19N3O3S — CID 55325923

IUPAC1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C21H19N3O3S/c1-13(25)23-18(10-14-11-22-16-7-3-2-6-15(14)16)21(26)27-12-20-24-17-8-4-5-9-19(17)28-20/h2-9,11,18,22H,10,12H2,1H3,(H,23,25)
InChIKeyNVGMJHOBUWCNPG-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.57
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate

1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55325923) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55325923
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C21H19N3O3S/c1-13(25)23-18(10-14-11-22-16-7-3-2-6-15(14)16)21(26)27-12-20-24-17-8-4-5-9-19(17)28-20/h2-9,11,18,22H,10,12H2,1H3,(H,23,25)
InChIKeyNVGMJHOBUWCNPG-UHFFFAOYSA-N
XLogP3.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate
CID 4878259
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573504
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325783
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936422
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
CID 155450091
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55325923) is 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is NVGMJHOBUWCNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(25)23-18(10-14-11-22-16-7-3-2-6-15(14)16)21(26)27-12-20-24-17-8-4-5-9-19(17)28-20/h2-9,11,18,22H,10,12H2,1H3,(H,23,25).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 393.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55325923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).