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

C22H23ClN2O4S — CID 41204351

IUPACethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C22H23ClN2O4S/c1-5-28-19(26)12-25-20-14(4)17(23)10-11-18(20)30-22(25)24-21(27)15-6-8-16(9-7-15)29-13(2)3/h6-11,13H,5,12H2,1-4H3/b24-22-
InChIKeyKSKHTNPPDXGZLN-GYHWCHFESA-N
MW446.96 g/mol
LogP4.76
Rot. Bonds6

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

ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204351) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204351
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Nameethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C22H23ClN2O4S/c1-5-28-19(26)12-25-20-14(4)17(23)10-11-18(20)30-22(25)24-21(27)15-6-8-16(9-7-15)29-13(2)3/h6-11,13H,5,12H2,1-4H3/b24-22-
InChIKeyKSKHTNPPDXGZLN-GYHWCHFESA-N
XLogP4.76
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-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-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
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
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
ethyl 2-[2-(4-benzylbenzoyl)imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941709
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941477
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41127133
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204351) is ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KSKHTNPPDXGZLN-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-5-28-19(26)12-25-20-14(4)17(23)10-11-18(20)30-22(25)24-21(27)15-6-8-16(9-7-15)29-13(2)3/h6-11,13H,5,12H2,1-4H3/b24-22-.
What are the key properties of ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 446.96 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).