ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate

C21H22N2O3S — CID 41204487

IUPACethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cccc(C)c21
InChIInChI=1S/C21H22N2O3S/c1-5-26-18(24)12-23-19-15(4)7-6-8-17(19)27-21(23)22-20(25)16-11-13(2)9-10-14(16)3/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyIGDDXTPBQFFJML-DQRAZIAOSA-N
MW382.49 g/mol
LogP3.93
Rot. Bonds4

About ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204487) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204487
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cccc(C)c21
InChIInChI=1S/C21H22N2O3S/c1-5-26-18(24)12-23-19-15(4)7-6-8-17(19)27-21(23)22-20(25)16-11-13(2)9-10-14(16)3/h6-11H,5,12H2,1-4H3/b22-21-
InChIKeyIGDDXTPBQFFJML-DQRAZIAOSA-N
XLogP3.93
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886274
ethyl 2-[2-(3,5-dimethoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153437
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 4128205
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204036
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204487) is ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cccc(C)c21.
What is the InChIKey of ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IGDDXTPBQFFJML-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-5-26-18(24)12-23-19-15(4)7-6-8-17(19)27-21(23)22-20(25)16-11-13(2)9-10-14(16)3/h6-11H,5,12H2,1-4H3/b22-21-.
What are the key properties of ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 382.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).