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

C18H12Cl4N2O3S — CID 43941477

IUPACethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H12Cl4N2O3S/c1-2-27-14(25)8-24-16-13(6-5-11(20)15(16)22)28-18(24)23-17(26)10-4-3-9(19)7-12(10)21/h3-7H,2,8H2,1H3/b23-18-
InChIKeyIKCMQDJOKCMFBI-NKFKGCMQSA-N
MW478.18 g/mol
LogP5.62
Rot. Bonds4

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

ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941477) has the molecular formula C18H12Cl4N2O3S and a molecular weight of 478.18 g/mol. Its IUPAC name is ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941477
Molecular FormulaC18H12Cl4N2O3S
Molecular Weight478.18 g/mol
Exact Mass475.93
IUPAC Nameethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C18H12Cl4N2O3S/c1-2-27-14(25)8-24-16-13(6-5-11(20)15(16)22)28-18(24)23-17(26)10-4-3-9(19)7-12(10)21/h3-7H,2,8H2,1H3/b23-18-
InChIKeyIKCMQDJOKCMFBI-NKFKGCMQSA-N
XLogP5.62
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.18
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941991
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092076
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40997441
ethyl 2-[2-(4-benzylbenzoyl)imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941709
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204287
methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204933
ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941477) is ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IKCMQDJOKCMFBI-NKFKGCMQSA-N. The full InChI is InChI=1S/C18H12Cl4N2O3S/c1-2-27-14(25)8-24-16-13(6-5-11(20)15(16)22)28-18(24)23-17(26)10-4-3-9(19)7-12(10)21/h3-7H,2,8H2,1H3/b23-18-.
What are the key properties of ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 478.18 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).