[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium

C21H22N3O2S+ — CID 9284835

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-4-14-9-10-17-15(11-14)19(25)21(26)24(17)12-23(3)13(2)20-22-16-7-5-6-8-18(16)27-20/h5-11,13H,4,12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyKMJJTSJKFHOSRO-ZDUSSCGKSA-O
MW380.49 g/mol
LogP2.62
Rot. Bonds5

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium (PubChem CID 9284835) has the molecular formula C21H22N3O2S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
PubChem CID9284835
Molecular FormulaC21H22N3O2S+
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
SMILESCCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-4-14-9-10-17-15(11-14)19(25)21(26)24(17)12-23(3)13(2)20-22-16-7-5-6-8-18(16)27-20/h5-11,13H,4,12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyKMJJTSJKFHOSRO-ZDUSSCGKSA-O
XLogP2.62
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657
5-ethyl-1-(pyrimidin-2-ylmethyl)indole-2,3-dione
CID 62699942
4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
CID 8804966
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
CID 8805214
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8805160
(5-ethyl-2,3-dioxoindol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318556
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium (CID 9284835) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium is CCc1ccc2c(c1)C(=O)C(=O)N2C[NH+](C)[C@@H](C)c1nc2ccccc2s1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium?
The InChIKey is KMJJTSJKFHOSRO-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H21N3O2S/c1-4-14-9-10-17-15(11-14)19(25)21(26)24(17)12-23(3)13(2)20-22-16-7-5-6-8-18(16)27-20/h5-11,13H,4,12H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium has a molecular weight of 380.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium is sourced from PubChem (CID 9284835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).