(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

C13H9ClF3N3OS — CID 97264540

IUPAC(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESO=C1CS[C@H](C(F)(F)F)c2c(ncn2-c2ccc(Cl)cc2)N1
InChIInChI=1S/C13H9ClF3N3OS/c14-7-1-3-8(4-2-7)20-6-18-12-10(20)11(13(15,16)17)22-5-9(21)19-12/h1-4,6,11H,5H2,(H,19,21)/t11-/m0/s1
InChIKeyICACAHUTULPWGZ-NSHDSACASA-N
MW347.75 g/mol
LogP3.81
Rot. Bonds1

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

(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 97264540) has the molecular formula C13H9ClF3N3OS and a molecular weight of 347.75 g/mol. Its IUPAC name is (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID97264540
Molecular FormulaC13H9ClF3N3OS
Molecular Weight347.75 g/mol
Exact Mass347.01
IUPAC Name(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESO=C1CS[C@H](C(F)(F)F)c2c(ncn2-c2ccc(Cl)cc2)N1
InChIInChI=1S/C13H9ClF3N3OS/c14-7-1-3-8(4-2-7)20-6-18-12-10(20)11(13(15,16)17)22-5-9(21)19-12/h1-4,6,11H,5H2,(H,19,21)/t11-/m0/s1
InChIKeyICACAHUTULPWGZ-NSHDSACASA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-1-(4-chlorophenyl)-8-(4-hydroxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97265816
1-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71709469
(8R)-8-(3-chloro-4-hydroxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266333
4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid
CID 97265877
(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557548
(8S)-8-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97264570
(8S)-8-(4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557265
(8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 97266436
1-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 71828451
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

Frequently Asked Questions

What is the IUPAC name of (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 97264540) is (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is O=C1CS[C@H](C(F)(F)F)c2c(ncn2-c2ccc(Cl)cc2)N1.
What is the InChIKey of (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is ICACAHUTULPWGZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H9ClF3N3OS/c14-7-1-3-8(4-2-7)20-6-18-12-10(20)11(13(15,16)17)22-5-9(21)19-12/h1-4,6,11H,5H2,(H,19,21)/t11-/m0/s1.
What are the key properties of (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
(8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 347.75 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1-(4-chlorophenyl)-8-(trifluoromethyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 97264540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).