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

C19H17N3O3S — CID 97266232

IUPAC(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3ncn(-c4ccccc4)c32)ccc1O
InChIInChI=1S/C19H17N3O3S/c1-25-15-9-12(7-8-14(15)23)18-17-19(21-16(24)10-26-18)20-11-22(17)13-5-3-2-4-6-13/h2-9,11,18,23H,10H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyYWCVDAPYNXAVAI-GOSISDBHSA-N
MW367.43 g/mol
LogP3.36
Rot. Bonds3

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

(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 97266232) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID97266232
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3ncn(-c4ccccc4)c32)ccc1O
InChIInChI=1S/C19H17N3O3S/c1-25-15-9-12(7-8-14(15)23)18-17-19(21-16(24)10-26-18)20-11-22(17)13-5-3-2-4-6-13/h2-9,11,18,23H,10H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyYWCVDAPYNXAVAI-GOSISDBHSA-N
XLogP3.36
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71700987
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)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266333
(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557265
(8S)-8-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97264570
8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71706225
(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)-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
(4S)-1-(3-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910210

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 97266232) is (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1cc([C@H]2SCC(=O)Nc3ncn(-c4ccccc4)c32)ccc1O.
What is the InChIKey of (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is YWCVDAPYNXAVAI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-25-15-9-12(7-8-14(15)23)18-17-19(21-16(24)10-26-18)20-11-22(17)13-5-3-2-4-6-13/h2-9,11,18,23H,10H2,1H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
(8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 367.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 97266232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).