ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate

C16H19N3O4S — CID 3584264

IUPACethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C16H19N3O4S/c1-4-14(21)18-16-19(9-15(22)23-5-2)12-7-6-11(17-10(3)20)8-13(12)24-16/h6-8H,4-5,9H2,1-3H3,(H,17,20)/b18-16-
InChIKeyXTHJIAMBXUCWQJ-VLGSPTGOSA-N
MW349.41 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate

ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 3584264) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID3584264
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CC)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C16H19N3O4S/c1-4-14(21)18-16-19(9-15(22)23-5-2)12-7-6-11(17-10(3)20)8-13(12)24-16/h6-8H,4-5,9H2,1-3H3,(H,17,20)/b18-16-
InChIKeyXTHJIAMBXUCWQJ-VLGSPTGOSA-N
XLogP2.06
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5098218
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453
ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3657628
ethyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43940290
ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4120278
ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5056243
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43953040
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940309
methyl 2-[6-acetamido-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4146721
ethyl 2-[2-(2,2-dimethylpropanoylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40508480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate (CID 3584264) is ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate is CCOC(=O)Cn1/c(=N/C(=O)CC)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is XTHJIAMBXUCWQJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-4-14(21)18-16-19(9-15(22)23-5-2)12-7-6-11(17-10(3)20)8-13(12)24-16/h6-8H,4-5,9H2,1-3H3,(H,17,20)/b18-16-.
What are the key properties of ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 349.41 g/mol, XLogP of 2.06, 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-propanoylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 3584264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).