3-(2-amino-1,3-thiazol-5-yl)chromen-2-one

C12H8N2O2S — CID 666986

IUPAC3-(2-amino-1,3-thiazol-5-yl)chromen-2-one
SMILESNc1ncc(-c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C12H8N2O2S/c13-12-14-6-10(17-12)8-5-7-3-1-2-4-9(7)16-11(8)15/h1-6H,(H2,13,14)
InChIKeyAISFDDFSTIIUSV-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.50
Rot. Bonds1

About 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one

3-(2-amino-1,3-thiazol-5-yl)chromen-2-one (PubChem CID 666986) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-5-yl)chromen-2-one
PubChem CID666986
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name3-(2-amino-1,3-thiazol-5-yl)chromen-2-one
SMILESNc1ncc(-c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C12H8N2O2S/c13-12-14-6-10(17-12)8-5-7-3-1-2-4-9(7)16-11(8)15/h1-6H,(H2,13,14)
InChIKeyAISFDDFSTIIUSV-UHFFFAOYSA-N
XLogP2.50
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one (CID 666986) is 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one is Nc1ncc(-c2cc3ccccc3oc2=O)s1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one?
The InChIKey is AISFDDFSTIIUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c13-12-14-6-10(17-12)8-5-7-3-1-2-4-9(7)16-11(8)15/h1-6H,(H2,13,14).
What are the key properties of 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one?
3-(2-amino-1,3-thiazol-5-yl)chromen-2-one has a molecular weight of 244.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-5-yl)chromen-2-one is sourced from PubChem (CID 666986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).