8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

C21H21N3O5S — CID 71706225

IUPAC8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cccc(-n2cnc3c2C(c2cc(OC)c(O)c(OC)c2)SCC(=O)N3)c1
InChIInChI=1S/C21H21N3O5S/c1-27-14-6-4-5-13(9-14)24-11-22-21-18(24)20(30-10-17(25)23-21)12-7-15(28-2)19(26)16(8-12)29-3/h4-9,11,20,26H,10H2,1-3H3,(H,23,25)
InChIKeyOGIBONGQBAIVJE-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.38
Rot. Bonds5

About 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 71706225) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID71706225
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cccc(-n2cnc3c2C(c2cc(OC)c(O)c(OC)c2)SCC(=O)N3)c1
InChIInChI=1S/C21H21N3O5S/c1-27-14-6-4-5-13(9-14)24-11-22-21-18(24)20(30-10-17(25)23-21)12-7-15(28-2)19(26)16(8-12)29-3/h4-9,11,20,26H,10H2,1-3H3,(H,23,25)
InChIKeyOGIBONGQBAIVJE-UHFFFAOYSA-N
XLogP3.38
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 71706225) is 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1cccc(-n2cnc3c2C(c2cc(OC)c(O)c(OC)c2)SCC(=O)N3)c1.
What is the InChIKey of 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is OGIBONGQBAIVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-27-14-6-4-5-13(9-14)24-11-22-21-18(24)20(30-10-17(25)23-21)12-7-15(28-2)19(26)16(8-12)29-3/h4-9,11,20,26H,10H2,1-3H3,(H,23,25).
What are the key properties of 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 427.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 71706225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).