2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium

C20H21ClN3OS+ — CID 7510476

IUPAC2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H20ClN3OS/c1-23(2)13-14-24(18(25)12-11-15-7-4-3-5-8-15)20-22-19-16(21)9-6-10-17(19)26-20/h3-12H,13-14H2,1-2H3/p+1/b12-11+
InChIKeyMCLHGKOIGKAXOZ-VAWYXSNFSA-O
MW386.93 g/mol
LogP3.14
Rot. Bonds6

About 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium

2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium (PubChem CID 7510476) has the molecular formula C20H21ClN3OS+ and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
PubChem CID7510476
Molecular FormulaC20H21ClN3OS+
Molecular Weight386.93 g/mol
Exact Mass386.11
IUPAC Name2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H20ClN3OS/c1-23(2)13-14-24(18(25)12-11-15-7-4-3-5-8-15)20-22-19-16(21)9-6-10-17(19)26-20/h3-12H,13-14H2,1-2H3/p+1/b12-11+
InChIKeyMCLHGKOIGKAXOZ-VAWYXSNFSA-O
XLogP3.14
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
CID 7510477
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
CID 7208251
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512473
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047399
3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
CID 7512598

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium (CID 7510476) is 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
The InChIKey is MCLHGKOIGKAXOZ-VAWYXSNFSA-O. The full InChI is InChI=1S/C20H20ClN3OS/c1-23(2)13-14-24(18(25)12-11-15-7-4-3-5-8-15)20-22-19-16(21)9-6-10-17(19)26-20/h3-12H,13-14H2,1-2H3/p+1/b12-11+.
What are the key properties of 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium has a molecular weight of 386.93 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).