(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

C19H17N3O2S — CID 96557265

IUPAC(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1ccc([C@@H]2SCC(=O)Nc3ncn(-c4ccccc4)c32)cc1
InChIInChI=1S/C19H17N3O2S/c1-24-15-9-7-13(8-10-15)18-17-19(21-16(23)11-25-18)20-12-22(17)14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyCFSSHIUMJUEQJV-SFHVURJKSA-N
MW351.43 g/mol
LogP3.66
Rot. Bonds3

About (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 96557265) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID96557265
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1ccc([C@@H]2SCC(=O)Nc3ncn(-c4ccccc4)c32)cc1
InChIInChI=1S/C19H17N3O2S/c1-24-15-9-7-13(8-10-15)18-17-19(21-16(23)11-25-18)20-12-22(17)14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyCFSSHIUMJUEQJV-SFHVURJKSA-N
XLogP3.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-8-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97264570
(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266232
8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71700987
(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266436
8-(3-chloro-4-hydroxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71702323
(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266333
8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71706225
1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71828451
1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71706438
(8R)-1-(4-chlorophenyl)-8-(4-hydroxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97265816
4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid
CID 97265877
1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71709469

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 96557265) is (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1ccc([C@@H]2SCC(=O)Nc3ncn(-c4ccccc4)c32)cc1.
What is the InChIKey of (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is CFSSHIUMJUEQJV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-24-15-9-7-13(8-10-15)18-17-19(21-16(23)11-25-18)20-12-22(17)14-5-3-2-4-6-14/h2-10,12,18H,11H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 351.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 96557265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).