2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium

C20H20F2N3OS+ — CID 7511106

IUPAC2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H19F2N3OS/c1-24(2)10-11-25(18(26)9-8-14-6-4-3-5-7-14)20-23-19-16(22)12-15(21)13-17(19)27-20/h3-9,12-13H,10-11H2,1-2H3/p+1/b9-8+
InChIKeyMMVDZFJJORRQFU-CMDGGOBGSA-O
MW388.46 g/mol
LogP2.77
Rot. Bonds6

About 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium

2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium (PubChem CID 7511106) has the molecular formula C20H20F2N3OS+ and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
PubChem CID7511106
Molecular FormulaC20H20F2N3OS+
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H19F2N3OS/c1-24(2)10-11-25(18(26)9-8-14-6-4-3-5-7-14)20-23-19-16(22)12-15(21)13-17(19)27-20/h3-9,12-13H,10-11H2,1-2H3/p+1/b9-8+
InChIKeyMMVDZFJJORRQFU-CMDGGOBGSA-O
XLogP2.77
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.77
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

2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7510476
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 44933594
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7511140
2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7511088
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide chloride
CID 53347284
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
3-[(5-methoxy-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]propyl-dimethylazanium
CID 7512598
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494418
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718834
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 71962436

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium (CID 7511106) is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)/C=C/c1ccccc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
The InChIKey is MMVDZFJJORRQFU-CMDGGOBGSA-O. The full InChI is InChI=1S/C20H19F2N3OS/c1-24(2)10-11-25(18(26)9-8-14-6-4-3-5-7-14)20-23-19-16(22)12-15(21)13-17(19)27-20/h3-9,12-13H,10-11H2,1-2H3/p+1/b9-8+.
What are the key properties of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium?
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium has a molecular weight of 388.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7511106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).