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

C18H14ClN3O6S — CID 5096211

IUPACmethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OC)ccc21
InChIInChI=1S/C18H14ClN3O6S/c1-27-11-4-6-14-15(8-11)29-18(21(14)9-16(23)28-2)20-17(24)12-7-10(19)3-5-13(12)22(25)26/h3-8H,9H2,1-2H3/b20-18-
InChIKeyAYPIQLLYWWMHDD-ZZEZOPTASA-N
MW435.85 g/mol
LogP3.19
Rot. Bonds5

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

methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 5096211) has the molecular formula C18H14ClN3O6S and a molecular weight of 435.85 g/mol. Its IUPAC name is methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID5096211
Molecular FormulaC18H14ClN3O6S
Molecular Weight435.85 g/mol
Exact Mass435.03
IUPAC Namemethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OC)ccc21
InChIInChI=1S/C18H14ClN3O6S/c1-27-11-4-6-14-15(8-11)29-18(21(14)9-16(23)28-2)20-17(24)12-7-10(19)3-5-13(12)22(25)26/h3-8H,9H2,1-2H3/b20-18-
InChIKeyAYPIQLLYWWMHDD-ZZEZOPTASA-N
XLogP3.19
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 3562157
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204933
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 5091416
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4293731
methyl 2-[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 5096211) is methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AYPIQLLYWWMHDD-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14ClN3O6S/c1-27-11-4-6-14-15(8-11)29-18(21(14)9-16(23)28-2)20-17(24)12-7-10(19)3-5-13(12)22(25)26/h3-8H,9H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 435.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5096211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).