(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine

C18H17IN2S — CID 67240414

IUPAC(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine
SMILESCN(C)C(I)(/C=C/c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C18H17IN2S/c1-21(2)18(19,13-12-14-8-4-3-5-9-14)17-20-15-10-6-7-11-16(15)22-17/h3-13H,1-2H3/b13-12+
InChIKeyTVDRYOLSWVEXPW-OUKQBFOZSA-N
MW420.32 g/mol
LogP5.16
Rot. Bonds4

About (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine

(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine (PubChem CID 67240414) has the molecular formula C18H17IN2S and a molecular weight of 420.32 g/mol. Its IUPAC name is (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine
PubChem CID67240414
Molecular FormulaC18H17IN2S
Molecular Weight420.32 g/mol
Exact Mass420.02
IUPAC Name(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine
SMILESCN(C)C(I)(/C=C/c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C18H17IN2S/c1-21(2)18(19,13-12-14-8-4-3-5-9-14)17-20-15-10-6-7-11-16(15)22-17/h3-13H,1-2H3/b13-12+
InChIKeyTVDRYOLSWVEXPW-OUKQBFOZSA-N
XLogP5.16
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730
2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
CID 132838792

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine (CID 67240414) is (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine is CN(C)C(I)(/C=C/c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine?
The InChIKey is TVDRYOLSWVEXPW-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H17IN2S/c1-21(2)18(19,13-12-14-8-4-3-5-9-14)17-20-15-10-6-7-11-16(15)22-17/h3-13H,1-2H3/b13-12+.
What are the key properties of (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine?
(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine has a molecular weight of 420.32 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 67240414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).