1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium

C19H22N3OS+ — CID 8801551

IUPAC1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C19H21N3OS/c1-13-8-9-15(10-14(13)2)20-18(23)11-22(3)12-19-21-16-6-4-5-7-17(16)24-19/h4-10H,11-12H2,1-3H3,(H,20,23)/p+1
InChIKeyDLVGYSRNPMYJAX-UHFFFAOYSA-O
MW340.47 g/mol
LogP2.57
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8801551) has the molecular formula C19H22N3OS+ and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8801551
Molecular FormulaC19H22N3OS+
Molecular Weight340.47 g/mol
Exact Mass340.15
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C19H21N3OS/c1-13-8-9-15(10-14(13)2)20-18(23)11-22(3)12-19-21-16-6-4-5-7-17(16)24-19/h4-10H,11-12H2,1-3H3,(H,20,23)/p+1
InChIKeyDLVGYSRNPMYJAX-UHFFFAOYSA-O
XLogP2.57
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
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-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8803846
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium (CID 8801551) is 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1C.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is DLVGYSRNPMYJAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3OS/c1-13-8-9-15(10-14(13)2)20-18(23)11-22(3)12-19-21-16-6-4-5-7-17(16)24-19/h4-10H,11-12H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 340.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8801551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).