1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium

C20H24N3OS+ — CID 8801735

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
SMILESCC(C)c1ccccc1NC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H23N3OS/c1-14(2)15-8-4-5-9-16(15)21-19(24)12-23(3)13-20-22-17-10-6-7-11-18(17)25-20/h4-11,14H,12-13H2,1-3H3,(H,21,24)/p+1
InChIKeyBMRXPPCGUBWYHB-UHFFFAOYSA-O
MW354.50 g/mol
LogP3.07
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium (PubChem CID 8801735) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
PubChem CID8801735
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
SMILESCC(C)c1ccccc1NC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H23N3OS/c1-14(2)15-8-4-5-9-16(15)21-19(24)12-23(3)13-20-22-17-10-6-7-11-18(17)25-20/h4-11,14H,12-13H2,1-3H3,(H,21,24)/p+1
InChIKeyBMRXPPCGUBWYHB-UHFFFAOYSA-O
XLogP3.07
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.07
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-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
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
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 8965607

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium (CID 8801735) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium is CC(C)c1ccccc1NC(=O)C[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
The InChIKey is BMRXPPCGUBWYHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3OS/c1-14(2)15-8-4-5-9-16(15)21-19(24)12-23(3)13-20-22-17-10-6-7-11-18(17)25-20/h4-11,14H,12-13H2,1-3H3,(H,21,24)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium has a molecular weight of 354.50 g/mol, XLogP of 3.07, 6 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-oxo-2-(2-propan-2-ylanilino)ethyl]azanium is sourced from PubChem (CID 8801735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).