methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C22H22N2O5S — CID 142713478

IUPACmethyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)C(CC)n1/c(=N/C(=O)c2cccc(C(=O)OC)c2)sc2ccccc21
InChIInChI=1S/C22H22N2O5S/c1-4-16(21(27)29-5-2)24-17-11-6-7-12-18(17)30-22(24)23-19(25)14-9-8-10-15(13-14)20(26)28-3/h6-13,16H,4-5H2,1-3H3/b23-22-
InChIKeyQTFVBMAISODHRF-FCQUAONHSA-N
MW426.49 g/mol
LogP3.74
Rot. Bonds6

About methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 142713478) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID142713478
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)C(CC)n1/c(=N/C(=O)c2cccc(C(=O)OC)c2)sc2ccccc21
InChIInChI=1S/C22H22N2O5S/c1-4-16(21(27)29-5-2)24-17-11-6-7-12-18(17)30-22(24)23-19(25)14-9-8-10-15(13-14)20(26)28-3/h6-13,16H,4-5H2,1-3H3/b23-22-
InChIKeyQTFVBMAISODHRF-FCQUAONHSA-N
XLogP3.74
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate with MolForge

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Related Compounds

ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
methyl 2-[6-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 142713478) is methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is CCOC(=O)C(CC)n1/c(=N/C(=O)c2cccc(C(=O)OC)c2)sc2ccccc21.
What is the InChIKey of methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is QTFVBMAISODHRF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-16(21(27)29-5-2)24-17-11-6-7-12-18(17)30-22(24)23-19(25)14-9-8-10-15(13-14)20(26)28-3/h6-13,16H,4-5H2,1-3H3/b23-22-.
What are the key properties of methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 426.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 142713478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).