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

C22H24N2O5S — CID 43939671

IUPACmethyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1OCC
InChIInChI=1S/C22H24N2O5S/c1-5-28-17-10-8-15(12-18(17)29-6-2)21(26)23-22-24(13-20(25)27-4)16-9-7-14(3)11-19(16)30-22/h7-12H,5-6,13H2,1-4H3/b23-22-
InChIKeyZYBPOTWEURTWHT-FCQUAONHSA-N
MW428.51 g/mol
LogP3.72
Rot. Bonds7

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

methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939671) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43939671
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1OCC
InChIInChI=1S/C22H24N2O5S/c1-5-28-17-10-8-15(12-18(17)29-6-2)21(26)23-22-24(13-20(25)27-4)16-9-7-14(3)11-19(16)30-22/h7-12H,5-6,13H2,1-4H3/b23-22-
InChIKeyZYBPOTWEURTWHT-FCQUAONHSA-N
XLogP3.72
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940151
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4188321
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
3,4-diethoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938036
ethyl 2-[2-(4-benzoylbenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5206400

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 43939671) is methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is CCOc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1OCC.
What is the InChIKey of methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZYBPOTWEURTWHT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-5-28-17-10-8-15(12-18(17)29-6-2)21(26)23-22-24(13-20(25)27-4)16-9-7-14(3)11-19(16)30-22/h7-12H,5-6,13H2,1-4H3/b23-22-.
What are the key properties of methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.51 g/mol, XLogP of 3.72, 7 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-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).