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

C21H21N3O5S2 — CID 163624273

IUPAC7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC4NC=CS4)cc3oc2=O)c1
InChIInChI=1S/C21H21N3O5S2/c1-13-17-7-6-16(28-21-23-8-9-30-21)12-19(17)29-20(25)18(13)11-14-4-3-5-15(10-14)24-31(26,27)22-2/h3-10,12,21-24H,11H2,1-2H3
InChIKeyHQTDAARXWXCDNP-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.04
Rot. Bonds7

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

7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one (PubChem CID 163624273) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
PubChem CID163624273
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC4NC=CS4)cc3oc2=O)c1
InChIInChI=1S/C21H21N3O5S2/c1-13-17-7-6-16(28-21-23-8-9-30-21)12-19(17)29-20(25)18(13)11-14-4-3-5-15(10-14)24-31(26,27)22-2/h3-10,12,21-24H,11H2,1-2H3
InChIKeyHQTDAARXWXCDNP-UHFFFAOYSA-N
XLogP3.04
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139111
4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
CID 24753974
4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
CID 172566150
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
2-[[3-[[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)chromen-3-yl]methyl]phenyl]sulfamoyl]acetamide
CID 59139431
5-[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl]-1,3-thiazole
CID 59139411
4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one
CID 59139472
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 87181091
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one?
The IUPAC name of 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one (CID 163624273) is 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one?
The canonical SMILES for 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC4NC=CS4)cc3oc2=O)c1.
What is the InChIKey of 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one?
The InChIKey is HQTDAARXWXCDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-13-17-7-6-16(28-21-23-8-9-30-21)12-19(17)29-20(25)18(13)11-14-4-3-5-15(10-14)24-31(26,27)22-2/h3-10,12,21-24H,11H2,1-2H3.
What are the key properties of 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one?
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 163624273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).