2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C14H20N3O2S+ — CID 7208286

IUPAC2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2sc(N(CC[NH+](C)C)C(C)=O)nc2c1
InChIInChI=1S/C14H19N3O2S/c1-10(18)17(8-7-16(2)3)14-15-12-9-11(19-4)5-6-13(12)20-14/h5-6,9H,7-8H2,1-4H3/p+1
InChIKeyORSDUNLNDUBFMV-UHFFFAOYSA-O
MW294.40 g/mol
LogP0.80
Rot. Bonds5

About 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7208286) has the molecular formula C14H20N3O2S+ and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7208286
Molecular FormulaC14H20N3O2S+
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2sc(N(CC[NH+](C)C)C(C)=O)nc2c1
InChIInChI=1S/C14H19N3O2S/c1-10(18)17(8-7-16(2)3)14-15-12-9-11(19-4)5-6-13(12)20-14/h5-6,9H,7-8H2,1-4H3/p+1
InChIKeyORSDUNLNDUBFMV-UHFFFAOYSA-O
XLogP0.80
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510632
2-[(2-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510682
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360
3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
CID 7512598
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
N-[3-(dimethylamino)propyl]-4-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512597
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
2-[acetyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510786

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7208286) is 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is COc1ccc2sc(N(CC[NH+](C)C)C(C)=O)nc2c1.
What is the InChIKey of 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is ORSDUNLNDUBFMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O2S/c1-10(18)17(8-7-16(2)3)14-15-12-9-11(19-4)5-6-13(12)20-14/h5-6,9H,7-8H2,1-4H3/p+1.
What are the key properties of 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 294.40 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7208286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).