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

C17H10Cl3N3O5S — CID 41204933

IUPACmethyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H10Cl3N3O5S/c1-28-13(24)7-22-15-12(5-3-10(19)14(15)20)29-17(22)21-16(25)9-6-8(18)2-4-11(9)23(26)27/h2-6H,7H2,1H3/b21-17-
InChIKeyXEUNJLIJBZPVBE-FXBPSFAMSA-N
MW474.71 g/mol
LogP4.49
Rot. Bonds4

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

methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204933) has the molecular formula C17H10Cl3N3O5S and a molecular weight of 474.71 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204933
Molecular FormulaC17H10Cl3N3O5S
Molecular Weight474.71 g/mol
Exact Mass472.94
IUPAC Namemethyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H10Cl3N3O5S/c1-28-13(24)7-22-15-12(5-3-10(19)14(15)20)29-17(22)21-16(25)9-6-8(18)2-4-11(9)23(26)27/h2-6H,7H2,1H3/b21-17-
InChIKeyXEUNJLIJBZPVBE-FXBPSFAMSA-N
XLogP4.49
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941991
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941477
methyl 2-[4,5-dichloro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153721
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4293731
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204933) is methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XEUNJLIJBZPVBE-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H10Cl3N3O5S/c1-28-13(24)7-22-15-12(5-3-10(19)14(15)20)29-17(22)21-16(25)9-6-8(18)2-4-11(9)23(26)27/h2-6H,7H2,1H3/b21-17-.
What are the key properties of methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 474.71 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).