[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium

C19H21ClN3O2S+ — CID 9047522

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@H](C)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C19H20ClN3O2S/c1-12(19-22-15-6-4-5-7-17(15)26-19)23(2)11-18(24)21-13-8-9-16(25-3)14(20)10-13/h4-10,12H,11H2,1-3H3,(H,21,24)/p+1/t12-/m1/s1
InChIKeyCTARBTVOARTMOU-GFCCVEGCSA-O
MW390.92 g/mol
LogP3.17
Rot. Bonds6

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9047522) has the molecular formula C19H21ClN3O2S+ and a molecular weight of 390.92 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9047522
Molecular FormulaC19H21ClN3O2S+
Molecular Weight390.92 g/mol
Exact Mass390.10
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@H](C)c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C19H20ClN3O2S/c1-12(19-22-15-6-4-5-7-17(15)26-19)23(2)11-18(24)21-13-8-9-16(25-3)14(20)10-13/h4-10,12H,11H2,1-3H3,(H,21,24)/p+1/t12-/m1/s1
InChIKeyCTARBTVOARTMOU-GFCCVEGCSA-O
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9047473
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9047997
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9047522) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)[C@H](C)c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is CTARBTVOARTMOU-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H20ClN3O2S/c1-12(19-22-15-6-4-5-7-17(15)26-19)23(2)11-18(24)21-13-8-9-16(25-3)14(20)10-13/h4-10,12H,11H2,1-3H3,(H,21,24)/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 390.92 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).