1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

C19H21ClN3O2S+ — CID 8802296

IUPAC1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H20ClN3O2S/c1-12(19(24)22-15-10-13(20)8-9-16(15)25-3)23(2)11-18-21-14-6-4-5-7-17(14)26-18/h4-10,12H,11H2,1-3H3,(H,22,24)/p+1/t12-/m1/s1
InChIKeyDZNUGAKLGUKYJE-GFCCVEGCSA-O
MW390.92 g/mol
LogP3.00
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8802296) has the molecular formula C19H21ClN3O2S+ and a molecular weight of 390.92 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8802296
Molecular FormulaC19H21ClN3O2S+
Molecular Weight390.92 g/mol
Exact Mass390.10
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H20ClN3O2S/c1-12(19(24)22-15-10-13(20)8-9-16(15)25-3)23(2)11-18-21-14-6-4-5-7-17(14)26-18/h4-10,12H,11H2,1-3H3,(H,22,24)/p+1/t12-/m1/s1
InChIKeyDZNUGAKLGUKYJE-GFCCVEGCSA-O
XLogP3.00
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8802297
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261322
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2509122
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514580
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436885
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8802656

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (CID 8802296) is 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is DZNUGAKLGUKYJE-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H20ClN3O2S/c1-12(19(24)22-15-10-13(20)8-9-16(15)25-3)23(2)11-18-21-14-6-4-5-7-17(14)26-18/h4-10,12H,11H2,1-3H3,(H,22,24)/p+1/t12-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 390.92 g/mol, XLogP of 3.00, 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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8802296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).