methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C22H18N2O3S — CID 41204527

IUPACmethyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H18N2O3S/c1-14-6-5-8-16(12-14)21(26)23-22-24(13-19(25)27-2)18-11-10-15-7-3-4-9-17(15)20(18)28-22/h3-12H,13H2,1-2H3/b23-22-
InChIKeyCAEJIIKRFRVOAO-FCQUAONHSA-N
MW390.46 g/mol
LogP4.08
Rot. Bonds3

About methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 41204527) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID41204527
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H18N2O3S/c1-14-6-5-8-16(12-14)21(26)23-22-24(13-19(25)27-2)18-11-10-15-7-3-4-9-17(15)20(18)28-22/h3-12H,13H2,1-2H3/b23-22-
InChIKeyCAEJIIKRFRVOAO-FCQUAONHSA-N
XLogP4.08
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41235017
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204455
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 41204527) is methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2c3ccccc3ccc21.
What is the InChIKey of methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is CAEJIIKRFRVOAO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14-6-5-8-16(12-14)21(26)23-22-24(13-19(25)27-2)18-11-10-15-7-3-4-9-17(15)20(18)28-22/h3-12H,13H2,1-2H3/b23-22-.
What are the key properties of methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).