4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid

C19H14ClN3O3S — CID 97265877

About 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid

4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid (PubChem CID 97265877) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid
• PubChem CID: 97265877
• Molecular Formula: C19H14ClN3O3S
• Molecular Weight: 399.86 g/mol
• Exact Mass: 399.04
• IUPAC Name: 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid
• SMILES: O=C1CS[C@@H](c2ccc(C(=O)O)cc2)c2c(ncn2-c2cccc(Cl)c2)N1
• InChI: InChI=1S/C19H14ClN3O3S/c20-13-2-1-3-14(8-13)23-10-21-18-16(23)17(27-9-15(24)22-18)11-4-6-12(7-5-11)19(25)26/h1-8,10,17H,9H2,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: WXTVLIZFSBUAMP-KRWDZBQOSA-N
• XLogP: 4.00
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid?

The IUPAC name of 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid (CID 97265877) is 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid.

What is the SMILES notation for 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid?

The canonical SMILES for 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid is O=C1CS[C@@H](c2ccc(C(=O)O)cc2)c2c(ncn2-c2cccc(Cl)c2)N1.

What is the InChIKey of 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid?

The InChIKey is WXTVLIZFSBUAMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-13-2-1-3-14(8-13)23-10-21-18-16(23)17(27-9-15(24)22-18)11-4-6-12(7-5-11)19(25)26/h1-8,10,17H,9H2,(H,22,24)(H,25,26)/t17-/m0/s1.

What are the key properties of 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid?

4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid has a molecular weight of 399.86 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8S)-1-(3-chlorophenyl)-5-oxo-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-8-yl]benzoic acid is sourced from PubChem (CID 97265877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).