methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate

C17H15N3O3S — CID 110451673

IUPACmethyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-16(22)11-4-2-10(3-5-11)9-19-15(21)12-6-7-13-14(8-12)24-17(18)20-13/h2-8H,9H2,1H3,(H2,18,20)(H,19,21)
InChIKeyZQLODWMGQOHBQR-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate

methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate (PubChem CID 110451673) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate
PubChem CID110451673
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-16(22)11-4-2-10(3-5-11)9-19-15(21)12-6-7-13-14(8-12)24-17(18)20-13/h2-8H,9H2,1H3,(H2,18,20)(H,19,21)
InChIKeyZQLODWMGQOHBQR-UHFFFAOYSA-N
XLogP2.60
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate (CID 110451673) is methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate?
The InChIKey is ZQLODWMGQOHBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-16(22)11-4-2-10(3-5-11)9-19-15(21)12-6-7-13-14(8-12)24-17(18)20-13/h2-8H,9H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate?
methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate has a molecular weight of 341.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-amino-1,3-benzothiazole-6-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 110451673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).