2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole

C20H18FN3O5S2 — CID 88984077

IUPAC2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
SMILESCc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC3=NCCS3)ccc12
InChIInChI=1S/C20H18FN3O5S2/c1-11-14-6-5-13(28-20-23-7-8-30-20)10-17(14)29-19(25)15(11)9-12-3-2-4-16(18(12)21)24-31(22,26)27/h2-6,10,24H,7-9H2,1H3,(H2,22,26,27)
InChIKeySWHZVZIFWRVDKG-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.93
Rot. Bonds5

About 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole

2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole (PubChem CID 88984077) has the molecular formula C20H18FN3O5S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
PubChem CID88984077
Molecular FormulaC20H18FN3O5S2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Name2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
SMILESCc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC3=NCCS3)ccc12
InChIInChI=1S/C20H18FN3O5S2/c1-11-14-6-5-13(28-20-23-7-8-30-20)10-17(14)29-19(25)15(11)9-12-3-2-4-16(18(12)21)24-31(22,26)27/h2-6,10,24H,7-9H2,1H3,(H2,22,26,27)
InChIKeySWHZVZIFWRVDKG-UHFFFAOYSA-N
XLogP2.93
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.93
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
6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 123303875
7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
CID 24753149
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
2-[3-[[2-chloro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 24753606
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one
CID 143523142
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
CID 178170868

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole (CID 88984077) is 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole is Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC3=NCCS3)ccc12.
What is the InChIKey of 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole?
The InChIKey is SWHZVZIFWRVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S2/c1-11-14-6-5-13(28-20-23-7-8-30-20)10-17(14)29-19(25)15(11)9-12-3-2-4-16(18(12)21)24-31(22,26)27/h2-6,10,24H,7-9H2,1H3,(H2,22,26,27).
What are the key properties of 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole?
2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole has a molecular weight of 463.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 88984077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).