ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate

C25H22N4O5S — CID 46326065

IUPACethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1cc(OC)c2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C25H22N4O5S/c1-3-34-23(31)17-11-7-8-12-18(17)27-24(32)26-16-13-19(33-2)21-20(14-16)35-25(28-21)29-22(30)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H2,26,27,32)(H,28,29,30)
InChIKeyOKGQMUOYUMROED-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.38
Rot. Bonds7

About ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate

ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate (PubChem CID 46326065) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate
PubChem CID46326065
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Nameethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Nc1cc(OC)c2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C25H22N4O5S/c1-3-34-23(31)17-11-7-8-12-18(17)27-24(32)26-16-13-19(33-2)21-20(14-16)35-25(28-21)29-22(30)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H2,26,27,32)(H,28,29,30)
InChIKeyOKGQMUOYUMROED-UHFFFAOYSA-N
XLogP5.38
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate with MolForge

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Related Compounds

N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
N-[6-[(3-fluoro-4-methylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326080
N-[4-methoxy-6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46326019
N-[4-methoxy-6-[(3-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46326085
N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 46291081
2-benzamido-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871813
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325926
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325720
N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325858
ethyl (3S)-3-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]-3-phenylpropanoate
CID 92869915
ethyl 2-[(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]acetate
CID 46326034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate (CID 46326065) is ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)Nc1cc(OC)c2nc(NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate?
The InChIKey is OKGQMUOYUMROED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-3-34-23(31)17-11-7-8-12-18(17)27-24(32)26-16-13-19(33-2)21-20(14-16)35-25(28-21)29-22(30)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H2,26,27,32)(H,28,29,30).
What are the key properties of ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate?
ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate is sourced from PubChem (CID 46326065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).