[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate

C24H20FN3O6S2 — CID 23791090

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O6S2/c1-28(36(31,32)19-12-6-16(25)7-13-19)17-8-10-18(11-9-17)33-15-23(30)34-14-22(29)27-24-26-20-4-2-3-5-21(20)35-24/h2-13H,14-15H2,1H3,(H,26,27,29)
InChIKeyYGKMWFLYBAEURD-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.82
Rot. Bonds9

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23791090) has the molecular formula C24H20FN3O6S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23791090
Molecular FormulaC24H20FN3O6S2
Molecular Weight529.57 g/mol
Exact Mass529.08
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O6S2/c1-28(36(31,32)19-12-6-16(25)7-13-19)17-8-10-18(11-9-17)33-15-23(30)34-14-22(29)27-24-26-20-4-2-3-5-21(20)35-24/h2-13H,14-15H2,1H3,(H,26,27,29)
InChIKeyYGKMWFLYBAEURD-UHFFFAOYSA-N
XLogP3.82
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23791090) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is YGKMWFLYBAEURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O6S2/c1-28(36(31,32)19-12-6-16(25)7-13-19)17-8-10-18(11-9-17)33-15-23(30)34-14-22(29)27-24-26-20-4-2-3-5-21(20)35-24/h2-13H,14-15H2,1H3,(H,26,27,29).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 529.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23791090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).