2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

C24H22BrN5O2S2 — CID 4670620

About 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4670620) has the molecular formula C24H22BrN5O2S2 and a molecular weight of 556.51 g/mol. Its IUPAC name is 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

• Compound Name: 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
• PubChem CID: 4670620
• Molecular Formula: C24H22BrN5O2S2
• Molecular Weight: 556.51 g/mol
• Exact Mass: 555.04
• IUPAC Name: 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
• SMILES: Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
• InChI: InChI=1S/C24H22BrN5O2S2/c1-15-4-6-17(7-5-15)20-13-19(16-8-10-18(25)11-9-16)27-30(20)22(32)14-33-24-28-29-12-2-3-21(31)26-23(29)34-24/h4-11,20H,2-3,12-14H2,1H3
• InChIKey: MPRRFUDFTQYIMD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 77.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?

The IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4670620) is 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

What is the SMILES notation for 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?

The canonical SMILES for 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1.

What is the InChIKey of 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?

The InChIKey is MPRRFUDFTQYIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2S2/c1-15-4-6-17(7-5-15)20-13-19(16-8-10-18(25)11-9-16)27-30(20)22(32)14-33-24-28-29-12-2-3-21(31)26-23(29)34-24/h4-11,20H,2-3,12-14H2,1H3.

What are the key properties of 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?

2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 556.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 4670620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).