[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C22H15F2N3O5S — CID 139337487

IUPAC[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)Nc2nc3ccc(Oc4cc(F)cc(F)c4)cc3s2)c1OC(C)=O
InChIInChI=1S/C22H15F2N3O5S/c1-11(28)31-20-17(30-2)5-6-25-19(20)21(29)27-22-26-16-4-3-14(10-18(16)33-22)32-15-8-12(23)7-13(24)9-15/h3-10H,1-2H3,(H,26,27,29)
InChIKeyLFHJQOMLVNPPFR-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.95
Rot. Bonds6

About [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 139337487) has the molecular formula C22H15F2N3O5S and a molecular weight of 471.44 g/mol. Its IUPAC name is [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID139337487
Molecular FormulaC22H15F2N3O5S
Molecular Weight471.44 g/mol
Exact Mass471.07
IUPAC Name[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)Nc2nc3ccc(Oc4cc(F)cc(F)c4)cc3s2)c1OC(C)=O
InChIInChI=1S/C22H15F2N3O5S/c1-11(28)31-20-17(30-2)5-6-25-19(20)21(29)27-22-26-16-4-3-14(10-18(16)33-22)32-15-8-12(23)7-13(24)9-15/h3-10H,1-2H3,(H,26,27,29)
InChIKeyLFHJQOMLVNPPFR-UHFFFAOYSA-N
XLogP4.95
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Related Compounds

N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 156811591
N-[6-(4-chloropyridazin-3-yl)oxy-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 139337371
N-[5,7-bis(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 139337352
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661
3-hydroxy-4-methoxy-N-[6-(oxolan-3-yloxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 139337383
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dimethoxybenzamide
CID 4776340
2-(difluoromethoxy)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 112759261
2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 741712
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 160764690
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 139337487) is [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)Nc2nc3ccc(Oc4cc(F)cc(F)c4)cc3s2)c1OC(C)=O.
What is the InChIKey of [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is LFHJQOMLVNPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O5S/c1-11(28)31-20-17(30-2)5-6-25-19(20)21(29)27-22-26-16-4-3-14(10-18(16)33-22)32-15-8-12(23)7-13(24)9-15/h3-10H,1-2H3,(H,26,27,29).
What are the key properties of [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 471.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 139337487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).