7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

C17H16N2O2S — CID 118760242

IUPAC7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCOc1cc(-c2nc3ccccc3s2)cc2c1OCCNC2
InChIInChI=1S/C17H16N2O2S/c1-20-14-9-11(8-12-10-18-6-7-21-16(12)14)17-19-13-4-2-3-5-15(13)22-17/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyIMKPCWKNWQZIBF-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.45
Rot. Bonds2

About 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 118760242) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID118760242
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCOc1cc(-c2nc3ccccc3s2)cc2c1OCCNC2
InChIInChI=1S/C17H16N2O2S/c1-20-14-9-11(8-12-10-18-6-7-21-16(12)14)17-19-13-4-2-3-5-15(13)22-17/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyIMKPCWKNWQZIBF-UHFFFAOYSA-N
XLogP3.45
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
CID 118757703
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 26329236
7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26398932
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42361713
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 118760142
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 45229112
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 136731314

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 118760242) is 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine is COc1cc(-c2nc3ccccc3s2)cc2c1OCCNC2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is IMKPCWKNWQZIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-14-9-11(8-12-10-18-6-7-21-16(12)14)17-19-13-4-2-3-5-15(13)22-17/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 312.39 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 118760242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).