(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one

C21H17FN4O4S2 — CID 156875806

IUPAC(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
SMILESO=C([C@H](CO)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1
InChIInChI=1S/C21H17FN4O4S2/c22-17-4-2-1-3-15(17)16(11-27)21(28)25-8-13-9-26(24-19(13)10-25)32(29,30)14-5-6-18-20(7-14)31-12-23-18/h1-7,9,12,16,27H,8,10-11H2/t16-/m1/s1
InChIKeyBUCPLONRLPTIBI-MRXNPFEDSA-N
MW472.52 g/mol
LogP2.49
Rot. Bonds5

About (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one

(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one (PubChem CID 156875806) has the molecular formula C21H17FN4O4S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
PubChem CID156875806
Molecular FormulaC21H17FN4O4S2
Molecular Weight472.52 g/mol
Exact Mass472.07
IUPAC Name(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
SMILESO=C([C@H](CO)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1
InChIInChI=1S/C21H17FN4O4S2/c22-17-4-2-1-3-15(17)16(11-27)21(28)25-8-13-9-26(24-19(13)10-25)32(29,30)14-5-6-18-20(7-14)31-12-23-18/h1-7,9,12,16,27H,8,10-11H2/t16-/m1/s1
InChIKeyBUCPLONRLPTIBI-MRXNPFEDSA-N
XLogP2.49
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one (CID 156875806) is (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one is O=C([C@H](CO)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1.
What is the InChIKey of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
The InChIKey is BUCPLONRLPTIBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17FN4O4S2/c22-17-4-2-1-3-15(17)16(11-27)21(28)25-8-13-9-26(24-19(13)10-25)32(29,30)14-5-6-18-20(7-14)31-12-23-18/h1-7,9,12,16,27H,8,10-11H2/t16-/m1/s1.
What are the key properties of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one?
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one has a molecular weight of 472.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one is sourced from PubChem (CID 156875806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).