2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride

C17H21ClN2O2S — CID 19090460

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride
SMILESCOc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1OC.Cl
InChIInChI=1S/C17H20N2O2S.ClH/c1-20-14-8-6-12(11-15(14)21-2)7-9-16-19-13-5-3-4-10-18-17(13)22-16;/h6-9,11,18H,3-5,10H2,1-2H3;1H/b9-7+;
InChIKeyWXMCHRHCCOCGJT-BXTVWIJMSA-N
MW352.89 g/mol
LogP4.50
Rot. Bonds4

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride (PubChem CID 19090460) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride
PubChem CID19090460
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride
SMILESCOc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1OC.Cl
InChIInChI=1S/C17H20N2O2S.ClH/c1-20-14-8-6-12(11-15(14)21-2)7-9-16-19-13-5-3-4-10-18-17(13)22-16;/h6-9,11,18H,3-5,10H2,1-2H3;1H/b9-7+;
InChIKeyWXMCHRHCCOCGJT-BXTVWIJMSA-N
XLogP4.50
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
CID 15069503
2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol
CID 15069555
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
CID 15069496
2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
CID 15069489
oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
CID 19090405
2,6-ditert-butyl-4-[2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol;oxalic acid
CID 159159891
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 10543379
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
CID 6447756
2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
CID 6450677
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methylthiophene
CID 18738932
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride (CID 19090460) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride is COc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1OC.Cl.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride?
The InChIKey is WXMCHRHCCOCGJT-BXTVWIJMSA-N. The full InChI is InChI=1S/C17H20N2O2S.ClH/c1-20-14-8-6-12(11-15(14)21-2)7-9-16-19-13-5-3-4-10-18-17(13)22-16;/h6-9,11,18H,3-5,10H2,1-2H3;1H/b9-7+;.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride has a molecular weight of 352.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride is sourced from PubChem (CID 19090460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).