3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium

C22H26N3O2S+ — CID 7512598

IUPAC3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
SMILESCOc1ccc2sc(N(CCC[NH+](C)C)C(=O)/C=C/c3ccccc3)nc2c1
InChIInChI=1S/C22H25N3O2S/c1-24(2)14-7-15-25(21(26)13-10-17-8-5-4-6-9-17)22-23-19-16-18(27-3)11-12-20(19)28-22/h4-6,8-13,16H,7,14-15H2,1-3H3/p+1/b13-10+
InChIKeyXZJQAHQONPBJKS-JLHYYAGUSA-O
MW396.54 g/mol
LogP2.89
Rot. Bonds8

About 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium

3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium (PubChem CID 7512598) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
PubChem CID7512598
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
SMILESCOc1ccc2sc(N(CCC[NH+](C)C)C(=O)/C=C/c3ccccc3)nc2c1
InChIInChI=1S/C22H25N3O2S/c1-24(2)14-7-15-25(21(26)13-10-17-8-5-4-6-9-17)22-23-19-16-18(27-3)11-12-20(19)28-22/h4-6,8-13,16H,7,14-15H2,1-3H3/p+1/b13-10+
InChIKeyXZJQAHQONPBJKS-JLHYYAGUSA-O
XLogP2.89
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7294781
2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208286
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 7622640
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
2-[(2-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510682
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962500
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7510476
2-[(4-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510632
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494418

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium (CID 7512598) is 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium is COc1ccc2sc(N(CCC[NH+](C)C)C(=O)/C=C/c3ccccc3)nc2c1.
What is the InChIKey of 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium?
The InChIKey is XZJQAHQONPBJKS-JLHYYAGUSA-O. The full InChI is InChI=1S/C22H25N3O2S/c1-24(2)14-7-15-25(21(26)13-10-17-8-5-4-6-9-17)22-23-19-16-18(27-3)11-12-20(19)28-22/h4-6,8-13,16H,7,14-15H2,1-3H3/p+1/b13-10+.
What are the key properties of 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium?
3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium has a molecular weight of 396.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7512598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).