1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione

C14H12N2O2S — CID 2057138

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione
SMILESCc1ncsc1CCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H12N2O2S/c1-9-12(19-8-15-9)6-7-16-11-5-3-2-4-10(11)13(17)14(16)18/h2-5,8H,6-7H2,1H3
InChIKeyLQAPQYAWYVZSPK-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.22
Rot. Bonds3

About 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione (PubChem CID 2057138) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione
PubChem CID2057138
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione
SMILESCc1ncsc1CCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H12N2O2S/c1-9-12(19-8-15-9)6-7-16-11-5-3-2-4-10(11)13(17)14(16)18/h2-5,8H,6-7H2,1H3
InChIKeyLQAPQYAWYVZSPK-UHFFFAOYSA-N
XLogP2.22
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione (CID 2057138) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione is Cc1ncsc1CCN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione?
The InChIKey is LQAPQYAWYVZSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-12(19-8-15-9)6-7-16-11-5-3-2-4-10(11)13(17)14(16)18/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione has a molecular weight of 272.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione is sourced from PubChem (CID 2057138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).