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

C18H14ClN3O2S — CID 97266333

IUPAC(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESO=C1CS[C@H](c2ccc(O)c(Cl)c2)c2c(ncn2-c2ccccc2)N1
InChIInChI=1S/C18H14ClN3O2S/c19-13-8-11(6-7-14(13)23)17-16-18(21-15(24)9-25-17)20-10-22(16)12-4-2-1-3-5-12/h1-8,10,17,23H,9H2,(H,21,24)/t17-/m1/s1
InChIKeyWUBHZNWLSSLBEM-QGZVFWFLSA-N
MW371.85 g/mol
LogP4.01
Rot. Bonds2

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

(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 97266333) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID97266333
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESO=C1CS[C@H](c2ccc(O)c(Cl)c2)c2c(ncn2-c2ccccc2)N1
InChIInChI=1S/C18H14ClN3O2S/c19-13-8-11(6-7-14(13)23)17-16-18(21-15(24)9-25-17)20-10-22(16)12-4-2-1-3-5-12/h1-8,10,17,23H,9H2,(H,21,24)/t17-/m1/s1
InChIKeyWUBHZNWLSSLBEM-QGZVFWFLSA-N
XLogP4.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-chloro-4-hydroxyphenyl)-1-(3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71702323
(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
(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
(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557265
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
1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71709469
(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

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 97266333) is (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is O=C1CS[C@H](c2ccc(O)c(Cl)c2)c2c(ncn2-c2ccccc2)N1.
What is the InChIKey of (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is WUBHZNWLSSLBEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c19-13-8-11(6-7-14(13)23)17-16-18(21-15(24)9-25-17)20-10-22(16)12-4-2-1-3-5-12/h1-8,10,17,23H,9H2,(H,21,24)/t17-/m1/s1.
What are the key properties of (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 371.85 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 97266333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).