ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H18FN3O4S — CID 3646453

IUPACethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H18FN3O4S/c1-3-28-18(26)11-24-16-8-7-15(22-12(2)25)10-17(16)29-20(24)23-19(27)13-5-4-6-14(21)9-13/h4-10H,3,11H2,1-2H3,(H,22,25)/b23-20-
InChIKeySXYQHZSMYWDQGJ-ATJXCDBQSA-N
MW415.45 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3646453) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3646453
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Nameethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H18FN3O4S/c1-3-28-18(26)11-24-16-8-7-15(22-12(2)25)10-17(16)29-20(24)23-19(27)13-5-4-6-14(21)9-13/h4-10H,3,11H2,1-2H3,(H,22,25)/b23-20-
InChIKeySXYQHZSMYWDQGJ-ATJXCDBQSA-N
XLogP3.10
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5098218
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3584264
ethyl 2-[6-(3-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508699
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3657628
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3646453) is ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SXYQHZSMYWDQGJ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-3-28-18(26)11-24-16-8-7-15(22-12(2)25)10-17(16)29-20(24)23-19(27)13-5-4-6-14(21)9-13/h4-10H,3,11H2,1-2H3,(H,22,25)/b23-20-.
What are the key properties of ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 415.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3646453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).