1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

C19H22N3O2S+ — CID 8802577

IUPAC1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C19H21N3O2S/c1-13(19(23)20-14-7-6-8-15(11-14)24-3)22(2)12-18-21-16-9-4-5-10-17(16)25-18/h4-11,13H,12H2,1-3H3,(H,20,23)/p+1/t13-/m1/s1
InChIKeyBTPAGXUXBMBCTJ-CYBMUJFWSA-O
MW356.47 g/mol
LogP2.35
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8802577) has the molecular formula C19H22N3O2S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8802577
Molecular FormulaC19H22N3O2S+
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C19H21N3O2S/c1-13(19(23)20-14-7-6-8-15(11-14)24-3)22(2)12-18-21-16-9-4-5-10-17(16)25-18/h4-11,13H,12H2,1-3H3,(H,20,23)/p+1/t13-/m1/s1
InChIKeyBTPAGXUXBMBCTJ-CYBMUJFWSA-O
XLogP2.35
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8801731
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9390444
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802296
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8802656
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803348
[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9198071
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 98493971

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (CID 8802577) is 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is COc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is BTPAGXUXBMBCTJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21N3O2S/c1-13(19(23)20-14-7-6-8-15(11-14)24-3)22(2)12-18-21-16-9-4-5-10-17(16)25-18/h4-11,13H,12H2,1-3H3,(H,20,23)/p+1/t13-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 356.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8802577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).