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

C18H14Cl2N2O3S — CID 41204780

IUPACmethyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cccc(C)c21
InChIInChI=1S/C18H14Cl2N2O3S/c1-10-4-3-5-14-16(10)22(9-15(23)25-2)18(26-14)21-17(24)12-8-11(19)6-7-13(12)20/h3-8H,9H2,1-2H3/b21-18-
InChIKeyGECYOFGUPSKZTQ-UZYVYHOESA-N
MW409.29 g/mol
LogP4.23
Rot. Bonds3

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

methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204780) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204780
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Namemethyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cccc(C)c21
InChIInChI=1S/C18H14Cl2N2O3S/c1-10-4-3-5-14-16(10)22(9-15(23)25-2)18(26-14)21-17(24)12-8-11(19)6-7-13(12)20/h3-8H,9H2,1-2H3/b21-18-
InChIKeyGECYOFGUPSKZTQ-UZYVYHOESA-N
XLogP4.23
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941991
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
2,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4189411
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204777
methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204933
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204996
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204780) is methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cccc(C)c21.
What is the InChIKey of methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GECYOFGUPSKZTQ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-10-4-3-5-14-16(10)22(9-15(23)25-2)18(26-14)21-17(24)12-8-11(19)6-7-13(12)20/h3-8H,9H2,1-2H3/b21-18-.
What are the key properties of methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 409.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).