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

C23H19BrFN5O2S2 — CID 4573993

About 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4573993) has the molecular formula C23H19BrFN5O2S2 and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
• PubChem CID: 4573993
• Molecular Formula: C23H19BrFN5O2S2
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.01
• IUPAC Name: 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
• SMILES: O=C1CCCN2N=C(SCC(=O)N3NC(c4ccc(Br)cc4)=CC3c3ccc(F)cc3)SC2=N1
• InChI: InChI=1S/C23H19BrFN5O2S2/c24-16-7-3-14(4-8-16)18-12-19(15-5-9-17(25)10-6-15)30(27-18)21(32)13-33-23-28-29-11-1-2-20(31)26-22(29)34-23/h3-10,12,19,27H,1-2,11,13H2
• InChIKey: LNWIWPULJJZMIZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 77.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4573993) is 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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-fluorophenyl)-1,3-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-fluorophenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(SCC(=O)N3NC(c4ccc(Br)cc4)=CC3c3ccc(F)cc3)SC2=N1.

What is the InChIKey of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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 LNWIWPULJJZMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN5O2S2/c24-16-7-3-14(4-8-16)18-12-19(15-5-9-17(25)10-6-15)30(27-18)21(32)13-33-23-28-29-11-1-2-20(31)26-22(29)34-23/h3-10,12,19,27H,1-2,11,13H2.

What are the key properties of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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-fluorophenyl)-1,3-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 560.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-1,3-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 4573993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).