6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one

C15H12ClNO3S — CID 9441791

IUPAC6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one
SMILESCc1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1
InChIInChI=1S/C15H12ClNO3S/c1-8-3-15(18)20-13-5-14(12(16)4-11(8)13)19-6-10-7-21-9(2)17-10/h3-5,7H,6H2,1-2H3
InChIKeySDVQNHZHLSIZFE-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.10
Rot. Bonds3

About 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one

6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one (PubChem CID 9441791) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one
PubChem CID9441791
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one
SMILESCc1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1
InChIInChI=1S/C15H12ClNO3S/c1-8-3-15(18)20-13-5-14(12(16)4-11(8)13)19-6-10-7-21-9(2)17-10/h3-5,7H,6H2,1-2H3
InChIKeySDVQNHZHLSIZFE-UHFFFAOYSA-N
XLogP4.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.10
H-Bond Donors ≤ 50
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 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
The IUPAC name of 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one (CID 9441791) is 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one is Cc1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1.
What is the InChIKey of 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
The InChIKey is SDVQNHZHLSIZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-8-3-15(18)20-13-5-14(12(16)4-11(8)13)19-6-10-7-21-9(2)17-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one?
6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one has a molecular weight of 321.79 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]chromen-2-one is sourced from PubChem (CID 9441791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).