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

C20H18ClN3O6S — CID 3562157

IUPACethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OCC)ccc21
InChIInChI=1S/C20H18ClN3O6S/c1-3-29-13-6-8-16-17(10-13)31-20(23(16)11-18(25)30-4-2)22-19(26)14-9-12(21)5-7-15(14)24(27)28/h5-10H,3-4,11H2,1-2H3/b22-20-
InChIKeySXUNDIHIWNPOQW-XDOYNYLZSA-N
MW463.90 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 3562157) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID3562157
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Nameethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OCC)ccc21
InChIInChI=1S/C20H18ClN3O6S/c1-3-29-13-6-8-16-17(10-13)31-20(23(16)11-18(25)30-4-2)22-19(26)14-9-12(21)5-7-15(14)24(27)28/h5-10H,3-4,11H2,1-2H3/b22-20-
InChIKeySXUNDIHIWNPOQW-XDOYNYLZSA-N
XLogP3.97
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.97
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

ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 5091416
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940395
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-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 3562157) is ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cc(OCC)ccc21.
What is the InChIKey of ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SXUNDIHIWNPOQW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-3-29-13-6-8-16-17(10-13)31-20(23(16)11-18(25)30-4-2)22-19(26)14-9-12(21)5-7-15(14)24(27)28/h5-10H,3-4,11H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 463.90 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3562157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).