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

C19H16ClN3O5S — CID 43940395

IUPACethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H16ClN3O5S/c1-3-28-17(24)10-22-14-7-6-13(20)9-16(14)29-19(22)21-18(25)12-5-4-11(2)15(8-12)23(26)27/h4-9H,3,10H2,1-2H3/b21-19-
InChIKeyOLSLKZVFJAUKOX-VZCXRCSSSA-N
MW433.87 g/mol
LogP3.88
Rot. Bonds5

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

ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940395) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940395
Molecular FormulaC19H16ClN3O5S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Nameethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H16ClN3O5S/c1-3-28-17(24)10-22-14-7-6-13(20)9-16(14)29-19(22)21-18(25)12-5-4-11(2)15(8-12)23(26)27/h4-9H,3,10H2,1-2H3/b21-19-
InChIKeyOLSLKZVFJAUKOX-VZCXRCSSSA-N
XLogP3.88
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.88
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
methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939916
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 3562157
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970
ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045014
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43940395) is ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OLSLKZVFJAUKOX-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-3-28-17(24)10-22-14-7-6-13(20)9-16(14)29-19(22)21-18(25)12-5-4-11(2)15(8-12)23(26)27/h4-9H,3,10H2,1-2H3/b21-19-.
What are the key properties of ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 433.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).