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

C18H19ClN3OS+ — CID 8802121

IUPAC1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cc(Cl)ccc1NC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C18H18ClN3OS/c1-12-9-13(19)7-8-14(12)20-17(23)10-22(2)11-18-21-15-5-3-4-6-16(15)24-18/h3-9H,10-11H2,1-2H3,(H,20,23)/p+1
InChIKeyXFTLAUUCADEEOL-UHFFFAOYSA-O
MW360.89 g/mol
LogP2.91
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8802121) has the molecular formula C18H19ClN3OS+ and a molecular weight of 360.89 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID8802121
Molecular FormulaC18H19ClN3OS+
Molecular Weight360.89 g/mol
Exact Mass360.09
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cc(Cl)ccc1NC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C18H18ClN3OS/c1-12-9-13(19)7-8-14(12)20-17(23)10-22(2)11-18-21-15-5-3-4-6-16(15)24-18/h3-9H,10-11H2,1-2H3,(H,20,23)/p+1
InChIKeyXFTLAUUCADEEOL-UHFFFAOYSA-O
XLogP2.91
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8802852
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035345
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
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-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium (CID 8802121) is 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium is Cc1cc(Cl)ccc1NC(=O)C[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XFTLAUUCADEEOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3OS/c1-12-9-13(19)7-8-14(12)20-17(23)10-22(2)11-18-21-15-5-3-4-6-16(15)24-18/h3-9H,10-11H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 360.89 g/mol, XLogP of 2.91, 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-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8802121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).