3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one

C13H13N3OS2 — CID 61218363

IUPAC3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(Sc3nccs3)ccc21
InChIInChI=1S/C13H13N3OS2/c1-2-14-11-9-4-3-8(7-10(9)16-12(11)17)19-13-15-5-6-18-13/h3-7,11,14H,2H2,1H3,(H,16,17)
InChIKeyPPBISOVZQIHVSB-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.90
Rot. Bonds4

About 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one

3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 61218363) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID61218363
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(Sc3nccs3)ccc21
InChIInChI=1S/C13H13N3OS2/c1-2-14-11-9-4-3-8(7-10(9)16-12(11)17)19-13-15-5-6-18-13/h3-7,11,14H,2H2,1H3,(H,16,17)
InChIKeyPPBISOVZQIHVSB-UHFFFAOYSA-N
XLogP2.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one (CID 61218363) is 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one is CCNC1C(=O)Nc2cc(Sc3nccs3)ccc21.
What is the InChIKey of 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is PPBISOVZQIHVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-2-14-11-9-4-3-8(7-10(9)16-12(11)17)19-13-15-5-6-18-13/h3-7,11,14H,2H2,1H3,(H,16,17).
What are the key properties of 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one?
3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 291.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-6-(1,3-thiazol-2-ylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 61218363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).