1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium

C13H16N3O3S+ — CID 8803257

IUPAC1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)NC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C13H15N3O3S/c1-16(7-11(17)15-13(18)19-2)8-12-14-9-5-3-4-6-10(9)20-12/h3-6H,7-8H2,1-2H3,(H,15,17,18)/p+1
InChIKeyXZPJZHIRRMDMRX-UHFFFAOYSA-O
MW294.36 g/mol
LogP0.19
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium (PubChem CID 8803257) has the molecular formula C13H16N3O3S+ and a molecular weight of 294.36 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
PubChem CID8803257
Molecular FormulaC13H16N3O3S+
Molecular Weight294.36 g/mol
Exact Mass294.09
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)NC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C13H15N3O3S/c1-16(7-11(17)15-13(18)19-2)8-12-14-9-5-3-4-6-10(9)20-12/h3-6H,7-8H2,1-2H3,(H,15,17,18)/p+1
InChIKeyXZPJZHIRRMDMRX-UHFFFAOYSA-O
XLogP0.19
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803605
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium (CID 8803257) is 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium is COC(=O)NC(=O)C[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
The InChIKey is XZPJZHIRRMDMRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N3O3S/c1-16(7-11(17)15-13(18)19-2)8-12-14-9-5-3-4-6-10(9)20-12/h3-6H,7-8H2,1-2H3,(H,15,17,18)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium has a molecular weight of 294.36 g/mol, XLogP of 0.19, 4 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-(methoxycarbonylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8803257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).