methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C18H14Cl2N2O4S — CID 3269882

IUPACmethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(OC)ccc21
InChIInChI=1S/C18H14Cl2N2O4S/c1-25-11-4-6-14-15(8-11)27-18(22(14)9-16(23)26-2)21-17(24)12-7-10(19)3-5-13(12)20/h3-8H,9H2,1-2H3/b21-18-
InChIKeyIPORTKUZHMAXRE-UZYVYHOESA-N
MW425.29 g/mol
LogP3.93
Rot. Bonds4

About methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 3269882) has the molecular formula C18H14Cl2N2O4S and a molecular weight of 425.29 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID3269882
Molecular FormulaC18H14Cl2N2O4S
Molecular Weight425.29 g/mol
Exact Mass424.01
IUPAC Namemethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(OC)ccc21
InChIInChI=1S/C18H14Cl2N2O4S/c1-25-11-4-6-14-15(8-11)27-18(22(14)9-16(23)26-2)21-17(24)12-7-10(19)3-5-13(12)20/h3-8H,9H2,1-2H3/b21-18-
InChIKeyIPORTKUZHMAXRE-UZYVYHOESA-N
XLogP3.93
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260
methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939986
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204777
methyl 2-(2,4-dimethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3495222
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 121045005
methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4638675
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 3269882) is methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IPORTKUZHMAXRE-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S/c1-25-11-4-6-14-15(8-11)27-18(22(14)9-16(23)26-2)21-17(24)12-7-10(19)3-5-13(12)20/h3-8H,9H2,1-2H3/b21-18-.
What are the key properties of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 425.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3269882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).