3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one

C13H10N2O2S — CID 3441081

IUPAC3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1sc(N)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C13H10N2O2S/c1-7-11(15-13(14)18-7)9-6-8-4-2-3-5-10(8)17-12(9)16/h2-6H,1H3,(H2,14,15)
InChIKeyHHFRNYRXZPSKKF-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.81
Rot. Bonds1

About 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one

3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one (PubChem CID 3441081) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one
PubChem CID3441081
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1sc(N)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C13H10N2O2S/c1-7-11(15-13(14)18-7)9-6-8-4-2-3-5-10(8)17-12(9)16/h2-6H,1H3,(H2,14,15)
InChIKeyHHFRNYRXZPSKKF-UHFFFAOYSA-N
XLogP2.81
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.81
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-5-methyl-1,3-thiazol-4-yl)chromen-2-one?
The IUPAC name of 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one (CID 3441081) is 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one.
What is the SMILES notation for 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one?
The canonical SMILES for 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one is Cc1sc(N)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one?
The InChIKey is HHFRNYRXZPSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-7-11(15-13(14)18-7)9-6-8-4-2-3-5-10(8)17-12(9)16/h2-6H,1H3,(H2,14,15).
What are the key properties of 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one?
3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one has a molecular weight of 258.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one is sourced from PubChem (CID 3441081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).