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

C18H13BrClN3O5S — CID 4282830

IUPACethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(Br)ccc21
InChIInChI=1S/C18H13BrClN3O5S/c1-2-28-16(24)9-22-14-5-3-10(19)7-15(14)29-18(22)21-17(25)12-8-11(20)4-6-13(12)23(26)27/h3-8H,2,9H2,1H3/b21-18-
InChIKeyUSISIZXIWCQOKA-UZYVYHOESA-N
MW498.74 g/mol
LogP4.33
Rot. Bonds5

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

ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4282830) has the molecular formula C18H13BrClN3O5S and a molecular weight of 498.74 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4282830
Molecular FormulaC18H13BrClN3O5S
Molecular Weight498.74 g/mol
Exact Mass496.94
IUPAC Nameethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(Br)ccc21
InChIInChI=1S/C18H13BrClN3O5S/c1-2-28-16(24)9-22-14-5-3-10(19)7-15(14)29-18(22)21-17(25)12-8-11(20)4-6-13(12)23(26)27/h3-8H,2,9H2,1H3/b21-18-
InChIKeyUSISIZXIWCQOKA-UZYVYHOESA-N
XLogP4.33
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 54.33
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

ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 3562157
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940395
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4178036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4282830) is ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is USISIZXIWCQOKA-UZYVYHOESA-N. The full InChI is InChI=1S/C18H13BrClN3O5S/c1-2-28-16(24)9-22-14-5-3-10(19)7-15(14)29-18(22)21-17(25)12-8-11(20)4-6-13(12)23(26)27/h3-8H,2,9H2,1H3/b21-18-.
What are the key properties of ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 498.74 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).