5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one

C12H10N2OS2 — CID 10563452

IUPAC5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one
SMILESNc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIInChI=1S/C12H10N2OS2/c13-9-5-7-1-2-10(15)8(7)6-11(9)17-12-14-3-4-16-12/h3-6H,1-2,13H2
InChIKeyUPVRCSGNNCCKNI-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.01
Rot. Bonds2

About 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one

5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one (PubChem CID 10563452) has the molecular formula C12H10N2OS2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one
PubChem CID10563452
Molecular FormulaC12H10N2OS2
Molecular Weight262.36 g/mol
Exact Mass262.02
IUPAC Name5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one
SMILESNc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIInChI=1S/C12H10N2OS2/c13-9-5-7-1-2-10(15)8(7)6-11(9)17-12-14-3-4-16-12/h3-6H,1-2,13H2
InChIKeyUPVRCSGNNCCKNI-UHFFFAOYSA-N
XLogP3.01
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one (CID 10563452) is 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one is Nc1cc2c(cc1Sc1nccs1)C(=O)CC2.
What is the InChIKey of 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one?
The InChIKey is UPVRCSGNNCCKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS2/c13-9-5-7-1-2-10(15)8(7)6-11(9)17-12-14-3-4-16-12/h3-6H,1-2,13H2.
What are the key properties of 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one?
5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one has a molecular weight of 262.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(1,3-thiazol-2-ylsulfanyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 10563452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).