methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate

C21H22N2O4S — CID 4188321

IUPACmethyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(C)c(C)c1)n2CC(=O)OC
InChIInChI=1S/C21H22N2O4S/c1-5-27-16-8-9-17-18(11-16)28-21(23(17)12-19(24)26-4)22-20(25)15-7-6-13(2)14(3)10-15/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyRRXHLSYHAAWSCY-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 4188321) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID4188321
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(C)c(C)c1)n2CC(=O)OC
InChIInChI=1S/C21H22N2O4S/c1-5-27-16-8-9-17-18(11-16)28-21(23(17)12-19(24)26-4)22-20(25)15-7-6-13(2)14(3)10-15/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyRRXHLSYHAAWSCY-DQRAZIAOSA-N
XLogP3.63
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5069782
ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3348804
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
methyl 2-[6-ethoxy-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880052
methyl 2-[6-ethoxy-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3634320
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 121043762
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5067551
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 4188321) is methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(C)c(C)c1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RRXHLSYHAAWSCY-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-5-27-16-8-9-17-18(11-16)28-21(23(17)12-19(24)26-4)22-20(25)15-7-6-13(2)14(3)10-15/h6-11H,5,12H2,1-4H3/b22-21-.
What are the key properties of methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4188321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).