ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C22H24N2O4S — CID 41204296

IUPACethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O4S/c1-5-27-17-9-7-16(8-10-17)21(26)23-22-24(13-19(25)28-6-2)18-12-14(3)11-15(4)20(18)29-22/h7-12H,5-6,13H2,1-4H3/b23-22-
InChIKeyRZFGEWNSQUZRBG-FCQUAONHSA-N
MW412.51 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204296) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204296
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O4S/c1-5-27-17-9-7-16(8-10-17)21(26)23-22-24(13-19(25)28-6-2)18-12-14(3)11-15(4)20(18)29-22/h7-12H,5-6,13H2,1-4H3/b23-22-
InChIKeyRZFGEWNSQUZRBG-FCQUAONHSA-N
XLogP4.02
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
ethyl 2-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204218
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204180
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007243
ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148895
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41203294
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340654
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41204296) is ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RZFGEWNSQUZRBG-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-5-27-17-9-7-16(8-10-17)21(26)23-22-24(13-19(25)28-6-2)18-12-14(3)11-15(4)20(18)29-22/h7-12H,5-6,13H2,1-4H3/b23-22-.
What are the key properties of ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 412.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).