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

C21H21ClN2O3S — CID 41204046

IUPACethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C21H21ClN2O3S/c1-5-27-18(25)11-24-19-14(4)16(22)8-9-17(19)28-21(24)23-20(26)15-7-6-12(2)13(3)10-15/h6-10H,5,11H2,1-4H3/b23-21-
InChIKeyZOEFYTZXTUUESL-LNVKXUELSA-N
MW416.93 g/mol
LogP4.59
Rot. Bonds4

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

ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204046) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204046
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Nameethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C21H21ClN2O3S/c1-5-27-18(25)11-24-19-14(4)16(22)8-9-17(19)28-21(24)23-20(26)15-7-6-12(2)13(3)10-15/h6-10H,5,11H2,1-4H3/b23-21-
InChIKeyZOEFYTZXTUUESL-LNVKXUELSA-N
XLogP4.59
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902
ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204351
ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204031
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
ethyl 2-[2-(4-benzylbenzoyl)imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941709
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204046) is ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZOEFYTZXTUUESL-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-5-27-18(25)11-24-19-14(4)16(22)8-9-17(19)28-21(24)23-20(26)15-7-6-12(2)13(3)10-15/h6-10H,5,11H2,1-4H3/b23-21-.
What are the key properties of ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 416.93 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).