N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide

C21H15F2N3O3S — CID 170076399

IUPACN-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide
SMILESO=CNc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O
InChIInChI=1S/C21H15F2N3O3S/c22-14-7-6-13(15(23)9-14)11-29-18-5-1-3-16-20(18)30-19(25-16)10-26-8-2-4-17(21(26)28)24-12-27/h1-9,12H,10-11H2,(H,24,27)
InChIKeyPVTAXSVABCLPIB-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.93
Rot. Bonds7

About N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide

N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide (PubChem CID 170076399) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide.

Molecular Properties

Compound NameN-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide
PubChem CID170076399
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC NameN-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide
SMILESO=CNc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O
InChIInChI=1S/C21H15F2N3O3S/c22-14-7-6-13(15(23)9-14)11-29-18-5-1-3-16-20(18)30-19(25-16)10-26-8-2-4-17(21(26)28)24-12-27/h1-9,12H,10-11H2,(H,24,27)
InChIKeyPVTAXSVABCLPIB-UHFFFAOYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide
CID 153403281
6-amino-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 156756259
(E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 170076737
(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide
CID 146348099
(E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
CID 146349098
(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-fluorobenzoyl)amino]-N,N-dimethylhept-2-enediamide
CID 146348543
1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one
CID 146348745
methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363841
3-amino-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]pyridin-2-one
CID 146363552
N-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]formamide
CID 153403078
[7-amino-1,7-dioxo-1-[[2-oxo-1-[[7-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
CID 146349199
3-amino-1-[(7-hydroxy-1,3-benzothiazol-2-yl)methyl]pyridin-2-one
CID 146363840

Frequently Asked Questions

What is the IUPAC name of N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide?
The IUPAC name of N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide (CID 170076399) is N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide.
What is the SMILES notation for N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide?
The canonical SMILES for N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide is O=CNc1cccn(Cc2nc3cccc(OCc4ccc(F)cc4F)c3s2)c1=O.
What is the InChIKey of N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide?
The InChIKey is PVTAXSVABCLPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c22-14-7-6-13(15(23)9-14)11-29-18-5-1-3-16-20(18)30-19(25-16)10-26-8-2-4-17(21(26)28)24-12-27/h1-9,12H,10-11H2,(H,24,27).
What are the key properties of N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide?
N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide has a molecular weight of 427.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[7-[(2,4-difluorophenyl)methoxy]-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide is sourced from PubChem (CID 170076399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).