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

C19H16BrN3O3S — CID 71828451

IUPAC1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cc(C2SCC(=O)Nc3ncn(-c4ccc(Br)cc4)c32)ccc1O
InChIInChI=1S/C19H16BrN3O3S/c1-26-15-8-11(2-7-14(15)24)18-17-19(22-16(25)9-27-18)21-10-23(17)13-5-3-12(20)4-6-13/h2-8,10,18,24H,9H2,1H3,(H,22,25)
InChIKeyGZPWWKRZPMFDJC-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.12
Rot. Bonds3

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

1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 71828451) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID71828451
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cc(C2SCC(=O)Nc3ncn(-c4ccc(Br)cc4)c32)ccc1O
InChIInChI=1S/C19H16BrN3O3S/c1-26-15-8-11(2-7-14(15)24)18-17-19(22-16(25)9-27-18)21-10-23(17)13-5-3-12(20)4-6-13/h2-8,10,18,24H,9H2,1H3,(H,22,25)
InChIKeyGZPWWKRZPMFDJC-UHFFFAOYSA-N
XLogP4.12
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 71828451) is 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1cc(C2SCC(=O)Nc3ncn(-c4ccc(Br)cc4)c32)ccc1O.
What is the InChIKey of 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is GZPWWKRZPMFDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-26-15-8-11(2-7-14(15)24)18-17-19(22-16(25)9-27-18)21-10-23(17)13-5-3-12(20)4-6-13/h2-8,10,18,24H,9H2,1H3,(H,22,25).
What are the key properties of 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 446.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 71828451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).