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

C21H21N3O5S — CID 97266436

IUPAC(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1ccc(-n2cnc3c2[C@H](c2cc(OC)c(O)c(OC)c2)SCC(=O)N3)cc1
InChIInChI=1S/C21H21N3O5S/c1-27-14-6-4-13(5-7-14)24-11-22-21-18(24)20(30-10-17(25)23-21)12-8-15(28-2)19(26)16(9-12)29-3/h4-9,11,20,26H,10H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyKXANCYOKLKXTEZ-FQEVSTJZSA-N
MW427.48 g/mol
LogP3.38
Rot. Bonds5

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

(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 97266436) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID97266436
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1ccc(-n2cnc3c2[C@H](c2cc(OC)c(O)c(OC)c2)SCC(=O)N3)cc1
InChIInChI=1S/C21H21N3O5S/c1-27-14-6-4-13(5-7-14)24-11-22-21-18(24)20(30-10-17(25)23-21)12-8-15(28-2)19(26)16(9-12)29-3/h4-9,11,20,26H,10H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyKXANCYOKLKXTEZ-FQEVSTJZSA-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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Related Compounds

8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71706225
(8S)-8-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97264570
1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71828451
(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557265
(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
1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71706438
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
(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266333
1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71709469
(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557548

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 97266436) is (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1ccc(-n2cnc3c2[C@H](c2cc(OC)c(O)c(OC)c2)SCC(=O)N3)cc1.
What is the InChIKey of (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is KXANCYOKLKXTEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-27-14-6-4-13(5-7-14)24-11-22-21-18(24)20(30-10-17(25)23-21)12-8-15(28-2)19(26)16(9-12)29-3/h4-9,11,20,26H,10H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-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 (8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 97266436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).