6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one

C21H18N4OS2 — CID 67601492

IUPAC6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3cccc(-c4nccs4)n3)c2-c2nccs2)C1
InChIInChI=1S/C21H18N4OS2/c1-21(2)10-14-16(15(26)11-21)17(20-23-7-9-28-20)18(25-14)12-4-3-5-13(24-12)19-22-6-8-27-19/h3-9,25H,10-11H2,1-2H3
InChIKeyMEIKQVWUDXZUKI-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.48
Rot. Bonds3

About 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one

6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one (PubChem CID 67601492) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one
PubChem CID67601492
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3cccc(-c4nccs4)n3)c2-c2nccs2)C1
InChIInChI=1S/C21H18N4OS2/c1-21(2)10-14-16(15(26)11-21)17(20-23-7-9-28-20)18(25-14)12-4-3-5-13(24-12)19-22-6-8-27-19/h3-9,25H,10-11H2,1-2H3
InChIKeyMEIKQVWUDXZUKI-UHFFFAOYSA-N
XLogP5.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one (CID 67601492) is 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3cccc(-c4nccs4)n3)c2-c2nccs2)C1.
What is the InChIKey of 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one?
The InChIKey is MEIKQVWUDXZUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-21(2)10-14-16(15(26)11-21)17(20-23-7-9-28-20)18(25-14)12-4-3-5-13(24-12)19-22-6-8-27-19/h3-9,25H,10-11H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one?
6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one has a molecular weight of 406.54 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(1,3-thiazol-2-yl)-2-[6-(1,3-thiazol-2-yl)-2-pyridinyl]-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 67601492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).