1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C18H20N3OS+ — CID 8729561

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-7-9-14(10-8-13)19-17(22)11-21(2)12-18-20-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3,(H,19,22)/p+1
InChIKeyIMNDOXOZZMNECO-UHFFFAOYSA-O
MW326.45 g/mol
LogP2.26
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 8729561) has the molecular formula C18H20N3OS+ and a molecular weight of 326.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID8729561
Molecular FormulaC18H20N3OS+
Molecular Weight326.45 g/mol
Exact Mass326.13
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-7-9-14(10-8-13)19-17(22)11-21(2)12-18-20-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3,(H,19,22)/p+1
InChIKeyIMNDOXOZZMNECO-UHFFFAOYSA-O
XLogP2.26
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560
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-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
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-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 8729561) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is IMNDOXOZZMNECO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3OS/c1-13-7-9-14(10-8-13)19-17(22)11-21(2)12-18-20-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3,(H,19,22)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 326.45 g/mol, XLogP of 2.26, 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-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8729561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).