tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate

C25H24ClN5O5S2 — CID 166772733

About tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate (PubChem CID 166772733) has the molecular formula C25H24ClN5O5S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate
• PubChem CID: 166772733
• Molecular Formula: C25H24ClN5O5S2
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.09
• IUPAC Name: tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1Cl
• InChI: InChI=1S/C25H24ClN5O5S2/c1-25(2,3)36-24(33)28-22(17-6-4-5-7-18(17)26)23(32)30-11-15-12-31(29-20(15)13-30)38(34,35)16-8-9-19-21(10-16)37-14-27-19/h4-10,12,14,22H,11,13H2,1-3H3,(H,28,33)
• InChIKey: DRQFISFCAOECRP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate (CID 166772733) is tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1Cl.

What is the InChIKey of tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate?

The InChIKey is DRQFISFCAOECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5S2/c1-25(2,3)36-24(33)28-22(17-6-4-5-7-18(17)26)23(32)30-11-15-12-31(29-20(15)13-30)38(34,35)16-8-9-19-21(10-16)37-14-27-19/h4-10,12,14,22H,11,13H2,1-3H3,(H,28,33).

What are the key properties of tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate has a molecular weight of 574.08 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 166772733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).