8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C21H18ClN3O2S — CID 150217075

About 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 150217075) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 150217075
• Molecular Formula: C21H18ClN3O2S
• Molecular Weight: 411.91 g/mol
• Exact Mass: 411.08
• IUPAC Name: 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: CCc1cc2c(cc1Cl)NC(=O)CC(c1cccc(-c3nc(CO)cs3)c1)=N2
• InChI: InChI=1S/C21H18ClN3O2S/c1-2-12-7-18-19(8-16(12)22)25-20(27)9-17(24-18)13-4-3-5-14(6-13)21-23-15(10-26)11-28-21/h3-8,11,26H,2,9-10H2,1H3,(H,25,27)
• InChIKey: FSRSAZSXZDVCDL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.91
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 150217075) is 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is CCc1cc2c(cc1Cl)NC(=O)CC(c1cccc(-c3nc(CO)cs3)c1)=N2.

What is the InChIKey of 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is FSRSAZSXZDVCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-2-12-7-18-19(8-16(12)22)25-20(27)9-17(24-18)13-4-3-5-14(6-13)21-23-15(10-26)11-28-21/h3-8,11,26H,2,9-10H2,1H3,(H,25,27).

What are the key properties of 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?

8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 411.91 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-ethyl-4-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 150217075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).