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

C16H18N2OS — CID 54023963

IUPAC2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCOc1cccc(C=Cc2nc3c(s2)NCCCC3)c1
InChIInChI=1S/C16H18N2OS/c1-19-13-6-4-5-12(11-13)8-9-15-18-14-7-2-3-10-17-16(14)20-15/h4-6,8-9,11,17H,2-3,7,10H2,1H3
InChIKeyLAWCRDFWRCWULE-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.07
Rot. Bonds3

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

2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (PubChem CID 54023963) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
PubChem CID54023963
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCOc1cccc(C=Cc2nc3c(s2)NCCCC3)c1
InChIInChI=1S/C16H18N2OS/c1-19-13-6-4-5-12(11-13)8-9-15-18-14-7-2-3-10-17-16(14)20-15/h4-6,8-9,11,17H,2-3,7,10H2,1H3
InChIKeyLAWCRDFWRCWULE-UHFFFAOYSA-N
XLogP4.07
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (CID 54023963) is 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is COc1cccc(C=Cc2nc3c(s2)NCCCC3)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is LAWCRDFWRCWULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-19-13-6-4-5-12(11-13)8-9-15-18-14-7-2-3-10-17-16(14)20-15/h4-6,8-9,11,17H,2-3,7,10H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 286.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 54023963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).