4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one

C22H21N3O5S2 — CID 24753974

IUPAC4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(Oc4nccs4)cc3oc2=O)c1
InChIInChI=1S/C22H21N3O5S2/c1-13-9-17-14(2)18(11-15-5-4-6-16(10-15)25-32(27,28)23-3)21(26)29-20(17)12-19(13)30-22-24-7-8-31-22/h4-10,12,23,25H,11H2,1-3H3
InChIKeyAOQPRJNTOKPJTL-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.13
Rot. Bonds7

About 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one

4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one (PubChem CID 24753974) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
PubChem CID24753974
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(Oc4nccs4)cc3oc2=O)c1
InChIInChI=1S/C22H21N3O5S2/c1-13-9-17-14(2)18(11-15-5-4-6-16(10-15)25-32(27,28)23-3)21(26)29-20(17)12-19(13)30-22-24-7-8-31-22/h4-10,12,23,25H,11H2,1-3H3
InChIKeyAOQPRJNTOKPJTL-UHFFFAOYSA-N
XLogP4.13
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one?
The IUPAC name of 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one (CID 24753974) is 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one?
The canonical SMILES for 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(Oc4nccs4)cc3oc2=O)c1.
What is the InChIKey of 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one?
The InChIKey is AOQPRJNTOKPJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-13-9-17-14(2)18(11-15-5-4-6-16(10-15)25-32(27,28)23-3)21(26)29-20(17)12-19(13)30-22-24-7-8-31-22/h4-10,12,23,25H,11H2,1-3H3.
What are the key properties of 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one?
4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one has a molecular weight of 471.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one is sourced from PubChem (CID 24753974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).