3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one

C12H7ClN2O2S — CID 15183637

IUPAC3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one
SMILESNc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
InChIInChI=1S/C12H7ClN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)
InChIKeyAQMOFQNYCHJBHT-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.15
Rot. Bonds1

About 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one

3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one (PubChem CID 15183637) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one
PubChem CID15183637
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one
SMILESNc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
InChIInChI=1S/C12H7ClN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)
InChIKeyAQMOFQNYCHJBHT-UHFFFAOYSA-N
XLogP3.15
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 53.15
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-4-yl)-6-chlorochromen-2-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one (CID 15183637) is 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one is Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one?
The InChIKey is AQMOFQNYCHJBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one?
3-(2-amino-1,3-thiazol-4-yl)-6-chlorochromen-2-one has a molecular weight of 278.72 g/mol, XLogP of 3.15, 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-4-yl)-6-chlorochromen-2-one is sourced from PubChem (CID 15183637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).