(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one

C21H18N4O2S2 — CID 27349057

IUPAC(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc4sc5ccccc5n34)ccc21
InChIInChI=1S/C21H18N4O2S2/c1-12(19(27)15-7-8-16-14(11-15)9-10-24(16)13(2)26)28-20-22-23-21-25(20)17-5-3-4-6-18(17)29-21/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyGXKZFXKPKDASAW-GFCCVEGCSA-N
MW422.54 g/mol
LogP4.22
Rot. Bonds4

About (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one

(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one (PubChem CID 27349057) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
PubChem CID27349057
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc4sc5ccccc5n34)ccc21
InChIInChI=1S/C21H18N4O2S2/c1-12(19(27)15-7-8-16-14(11-15)9-10-24(16)13(2)26)28-20-22-23-21-25(20)17-5-3-4-6-18(17)29-21/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyGXKZFXKPKDASAW-GFCCVEGCSA-N
XLogP4.22
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
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CID 27193724
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CID 24527933
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1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
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1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 46574248

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one (CID 27349057) is (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one is CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc4sc5ccccc5n34)ccc21.
What is the InChIKey of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
The InChIKey is GXKZFXKPKDASAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-12(19(27)15-7-8-16-14(11-15)9-10-24(16)13(2)26)28-20-22-23-21-25(20)17-5-3-4-6-18(17)29-21/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one?
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one has a molecular weight of 422.54 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one is sourced from PubChem (CID 27349057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).