2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone

C20H16ClN5OS2 — CID 156875787

IUPAC2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN5OS2/c21-14-3-1-2-12(6-14)19(22)20(27)25-8-13-9-26(24-17(13)10-25)29-15-4-5-16-18(7-15)28-11-23-16/h1-7,9,11,19H,8,10,22H2
InChIKeyQWGSQNQBSNZOOX-UHFFFAOYSA-N
MW441.97 g/mol
LogP4.24
Rot. Bonds4

About 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone

2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 156875787) has the molecular formula C20H16ClN5OS2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone
PubChem CID156875787
Molecular FormulaC20H16ClN5OS2
Molecular Weight441.97 g/mol
Exact Mass441.05
IUPAC Name2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN5OS2/c21-14-3-1-2-12(6-14)19(22)20(27)25-8-13-9-26(24-17(13)10-25)29-15-4-5-16-18(7-15)28-11-23-16/h1-7,9,11,19H,8,10,22H2
InChIKeyQWGSQNQBSNZOOX-UHFFFAOYSA-N
XLogP4.24
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone (CID 156875787) is 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone is NC(C(=O)N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1)c1cccc(Cl)c1.
What is the InChIKey of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is QWGSQNQBSNZOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS2/c21-14-3-1-2-12(6-14)19(22)20(27)25-8-13-9-26(24-17(13)10-25)29-15-4-5-16-18(7-15)28-11-23-16/h1-7,9,11,19H,8,10,22H2.
What are the key properties of 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone?
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 441.97 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 156875787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).