methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

C24H20N2O4S — CID 4112256

IUPACmethyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H20N2O4S/c1-3-26-20-13-12-17(23(28)29-2)15-21(20)31-24(26)25-22(27)16-8-7-11-19(14-16)30-18-9-5-4-6-10-18/h4-15H,3H2,1-2H3/b25-24-
InChIKeyRUCSXOXRWWIQLQ-IZHYLOQSSA-N
MW432.50 g/mol
LogP5.04
Rot. Bonds5

About methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4112256) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4112256
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Namemethyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H20N2O4S/c1-3-26-20-13-12-17(23(28)29-2)15-21(20)31-24(26)25-22(27)16-8-7-11-19(14-16)30-18-9-5-4-6-10-18/h4-15H,3H2,1-2H3/b25-24-
InChIKeyRUCSXOXRWWIQLQ-IZHYLOQSSA-N
XLogP5.04
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 42524439
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4085221
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984403
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 30680301
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 4112256) is methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is RUCSXOXRWWIQLQ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-3-26-20-13-12-17(23(28)29-2)15-21(20)31-24(26)25-22(27)16-8-7-11-19(14-16)30-18-9-5-4-6-10-18/h4-15H,3H2,1-2H3/b25-24-.
What are the key properties of methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4112256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).