ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C22H17ClN2O3S — CID 41203653

IUPACethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-19(26)13-25-18-11-10-14-6-3-4-9-17(14)20(18)29-22(25)24-21(27)15-7-5-8-16(23)12-15/h3-12H,2,13H2,1H3/b24-22-
InChIKeyWTMYDLCVPLVDDF-GYHWCHFESA-N
MW424.91 g/mol
LogP4.81
Rot. Bonds4

About ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 41203653) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID41203653
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Nameethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-19(26)13-25-18-11-10-14-6-3-4-9-17(14)20(18)29-22(25)24-21(27)15-7-5-8-16(23)12-15/h3-12H,2,13H2,1H3/b24-22-
InChIKeyWTMYDLCVPLVDDF-GYHWCHFESA-N
XLogP4.81
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204455
methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941515
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 41203653) is ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2c3ccccc3ccc21.
What is the InChIKey of ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is WTMYDLCVPLVDDF-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-2-28-19(26)13-25-18-11-10-14-6-3-4-9-17(14)20(18)29-22(25)24-21(27)15-7-5-8-16(23)12-15/h3-12H,2,13H2,1H3/b24-22-.
What are the key properties of ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 424.91 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).