1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one

C20H13F2N3O4S — CID 146348745

IUPAC1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1nc2cccc(COc3ccc(F)cc3F)c2s1
InChIInChI=1S/C20H13F2N3O4S/c21-13-6-7-17(14(22)9-13)29-11-12-3-1-4-15-19(12)30-18(23-15)10-24-8-2-5-16(20(24)26)25(27)28/h1-9H,10-11H2
InChIKeyXRFLIKKPGDJCDA-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.27
Rot. Bonds6

About 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one

1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one (PubChem CID 146348745) has the molecular formula C20H13F2N3O4S and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one
PubChem CID146348745
Molecular FormulaC20H13F2N3O4S
Molecular Weight429.40 g/mol
Exact Mass429.06
IUPAC Name1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1nc2cccc(COc3ccc(F)cc3F)c2s1
InChIInChI=1S/C20H13F2N3O4S/c21-13-6-7-17(14(22)9-13)29-11-12-3-1-4-15-19(12)30-18(23-15)10-24-8-2-5-16(20(24)26)25(27)28/h1-9H,10-11H2
InChIKeyXRFLIKKPGDJCDA-UHFFFAOYSA-N
XLogP4.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one (CID 146348745) is 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cccn1Cc1nc2cccc(COc3ccc(F)cc3F)c2s1.
What is the InChIKey of 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one?
The InChIKey is XRFLIKKPGDJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O4S/c21-13-6-7-17(14(22)9-13)29-11-12-3-1-4-15-19(12)30-18(23-15)10-24-8-2-5-16(20(24)26)25(27)28/h1-9H,10-11H2.
What are the key properties of 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one?
1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one has a molecular weight of 429.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazol-2-yl]methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 146348745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).