methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C18H14Cl2N2O3S — CID 16912314

IUPACmethyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H14Cl2N2O3S/c1-25-17(24)10-22-14-7-6-13(20)9-15(14)26-18(22)21-16(23)8-11-2-4-12(19)5-3-11/h2-7,9H,8,10H2,1H3/b21-18-
InChIKeyLQDONKITMSDOJV-UZYVYHOESA-N
MW409.29 g/mol
LogP3.85
Rot. Bonds4

About methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16912314) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16912314
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Namemethyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H14Cl2N2O3S/c1-25-17(24)10-22-14-7-6-13(20)9-15(14)26-18(22)21-16(23)8-11-2-4-12(19)5-3-11/h2-7,9H,8,10H2,1H3/b21-18-
InChIKeyLQDONKITMSDOJV-UZYVYHOESA-N
XLogP3.85
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 16912332
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16912314) is methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LQDONKITMSDOJV-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-25-17(24)10-22-14-7-6-13(20)9-15(14)26-18(22)21-16(23)8-11-2-4-12(19)5-3-11/h2-7,9H,8,10H2,1H3/b21-18-.
What are the key properties of methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 409.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16912314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).