4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide

C18H15F2N3O5S — CID 24572776

IUPAC4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
SMILESCCc1ccc2nc(NC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C18H15F2N3O5S/c1-3-9-4-5-11-15(6-9)29-18(21-11)22-16(24)10-7-13(27-2)14(28-17(19)20)8-12(10)23(25)26/h4-8,17H,3H2,1-2H3,(H,21,22,24)
InChIKeyUZDMOCRPSLFOLX-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.63
Rot. Bonds7

About 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide

4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide (PubChem CID 24572776) has the molecular formula C18H15F2N3O5S and a molecular weight of 423.40 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
PubChem CID24572776
Molecular FormulaC18H15F2N3O5S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
SMILESCCc1ccc2nc(NC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C18H15F2N3O5S/c1-3-9-4-5-11-15(6-9)29-18(21-11)22-16(24)10-7-13(27-2)14(28-17(19)20)8-12(10)23(25)26/h4-8,17H,3H2,1-2H3,(H,21,22,24)
InChIKeyUZDMOCRPSLFOLX-UHFFFAOYSA-N
XLogP4.63
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
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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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4,5-trimethoxybenzamide
CID 2452584
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24564323
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 42146077
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
CID 90601795
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43989050
4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2218602

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide (CID 24572776) is 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide is CCc1ccc2nc(NC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
The InChIKey is UZDMOCRPSLFOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O5S/c1-3-9-4-5-11-15(6-9)29-18(21-11)22-16(24)10-7-13(27-2)14(28-17(19)20)8-12(10)23(25)26/h4-8,17H,3H2,1-2H3,(H,21,22,24).
What are the key properties of 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide?
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide has a molecular weight of 423.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 24572776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).