[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate

C25H22FN3O7S2 — CID 23737215

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCOc1ccc2nc(NC(=O)COC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C25H22FN3O7S2/c1-29(38(32,33)20-10-3-16(26)4-11-20)17-5-7-18(8-6-17)35-15-24(31)36-14-23(30)28-25-27-21-12-9-19(34-2)13-22(21)37-25/h3-13H,14-15H2,1-2H3,(H,27,28,30)
InChIKeyGGOFSFIOKLIQRZ-UHFFFAOYSA-N
MW559.60 g/mol
LogP3.83
Rot. Bonds10

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23737215) has the molecular formula C25H22FN3O7S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23737215
Molecular FormulaC25H22FN3O7S2
Molecular Weight559.60 g/mol
Exact Mass559.09
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCOc1ccc2nc(NC(=O)COC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C25H22FN3O7S2/c1-29(38(32,33)20-10-3-16(26)4-11-20)17-5-7-18(8-6-17)35-15-24(31)36-14-23(30)28-25-27-21-12-9-19(34-2)13-22(21)37-25/h3-13H,14-15H2,1-2H3,(H,27,28,30)
InChIKeyGGOFSFIOKLIQRZ-UHFFFAOYSA-N
XLogP3.83
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8899148
2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 3534311
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 652526
1-(6-Ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
CID 888504
N-(4-(N-(6-ethoxybenzo[d]thiazol-2-yl)sulfamoyl)phenyl)acetamide
CID 655616
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonyl]acetamide
CID 1248559
2-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 2206392
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylsulfonyl)acetamide
CID 2219317
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 2336509
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2348603
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2460030
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2997640

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23737215) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate is COc1ccc2nc(NC(=O)COC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is GGOFSFIOKLIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O7S2/c1-29(38(32,33)20-10-3-16(26)4-11-20)17-5-7-18(8-6-17)35-15-24(31)36-14-23(30)28-25-27-21-12-9-19(34-2)13-22(21)37-25/h3-13H,14-15H2,1-2H3,(H,27,28,30).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 559.60 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23737215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).