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

C19H17N3O3S — CID 71700987

IUPAC8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1ccc(C2SCC(=O)Nc3ncn(-c4ccccc4)c32)cc1O
InChIInChI=1S/C19H17N3O3S/c1-25-15-8-7-12(9-14(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)
InChIKeyPJPORWGLBYYMCM-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.36
Rot. Bonds3

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

8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 71700987) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID71700987
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1ccc(C2SCC(=O)Nc3ncn(-c4ccccc4)c32)cc1O
InChIInChI=1S/C19H17N3O3S/c1-25-15-8-7-12(9-14(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)
InChIKeyPJPORWGLBYYMCM-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 71700987) is 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1ccc(C2SCC(=O)Nc3ncn(-c4ccccc4)c32)cc1O.
What is the InChIKey of 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is PJPORWGLBYYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-25-15-8-7-12(9-14(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).
What are the key properties of 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
8-(3-hydroxy-4-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 8-(3-hydroxy-4-methoxyphenyl)-1-phenyl-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 71700987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).