7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one

C25H20FN3O5S2 — CID 24753149

IUPAC7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nc5ccccc5s4)cc3oc2=O)c1F
InChIInChI=1S/C25H20FN3O5S2/c1-14-17-11-10-16(33-25-28-19-7-3-4-9-22(19)35-25)13-21(17)34-24(30)18(14)12-15-6-5-8-20(23(15)26)29-36(31,32)27-2/h3-11,13,27,29H,12H2,1-2H3
InChIKeyCPBPCNVOEWWUKZ-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.11
Rot. Bonds7

About 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one

7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one (PubChem CID 24753149) has the molecular formula C25H20FN3O5S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
PubChem CID24753149
Molecular FormulaC25H20FN3O5S2
Molecular Weight525.58 g/mol
Exact Mass525.08
IUPAC Name7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nc5ccccc5s4)cc3oc2=O)c1F
InChIInChI=1S/C25H20FN3O5S2/c1-14-17-11-10-16(33-25-28-19-7-3-4-9-22(19)35-25)13-21(17)34-24(30)18(14)12-15-6-5-8-20(23(15)26)29-36(31,32)27-2/h3-11,13,27,29H,12H2,1-2H3
InChIKeyCPBPCNVOEWWUKZ-UHFFFAOYSA-N
XLogP5.11
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 87181285
CID 87181285
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
CID 88984077
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054
2-[3-[[2-chloro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 24753606
6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 123303875
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one
CID 143523142
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one (CID 24753149) is 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4nc5ccccc5s4)cc3oc2=O)c1F.
What is the InChIKey of 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one?
The InChIKey is CPBPCNVOEWWUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5S2/c1-14-17-11-10-16(33-25-28-19-7-3-4-9-22(19)35-25)13-21(17)34-24(30)18(14)12-15-6-5-8-20(23(15)26)29-36(31,32)27-2/h3-11,13,27,29H,12H2,1-2H3.
What are the key properties of 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one?
7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one has a molecular weight of 525.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 24753149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).