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

C22H24N2O5S — CID 40997239

IUPACmethyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H24N2O5S/c1-13(2)14-6-8-16-19(11-14)30-22(24(16)12-20(25)29-5)23-21(26)15-7-9-17(27-3)18(10-15)28-4/h6-11,13H,12H2,1-5H3/b23-22-
InChIKeyCUZHDPUBSVEIOU-FCQUAONHSA-N
MW428.51 g/mol
LogP3.76
Rot. Bonds6

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

methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997239) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID40997239
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H24N2O5S/c1-13(2)14-6-8-16-19(11-14)30-22(24(16)12-20(25)29-5)23-21(26)15-7-9-17(27-3)18(10-15)28-4/h6-11,13H,12H2,1-5H3/b23-22-
InChIKeyCUZHDPUBSVEIOU-FCQUAONHSA-N
XLogP3.76
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-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-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16849042
methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997170
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41044716
methyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997397
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
ethyl 2-[2-(4-methoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997194
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997366
methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40997239) is methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CUZHDPUBSVEIOU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-13(2)14-6-8-16-19(11-14)30-22(24(16)12-20(25)29-5)23-21(26)15-7-9-17(27-3)18(10-15)28-4/h6-11,13H,12H2,1-5H3/b23-22-.
What are the key properties of methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).