methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate

C21H18N6O4S — CID 127027241

IUPACmethyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nccs4)nn3)ccc2O)c1
InChIInChI=1S/C21H18N6O4S/c1-31-20(30)13-3-2-4-14(9-13)24-19(29)17-10-16(5-6-18(17)28)27-12-15(25-26-27)11-23-21-22-7-8-32-21/h2-10,12,28H,11H2,1H3,(H,22,23)(H,24,29)
InChIKeyIHGLNEZWPZRKCS-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.08
Rot. Bonds7

About methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127027241) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127027241
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nccs4)nn3)ccc2O)c1
InChIInChI=1S/C21H18N6O4S/c1-31-20(30)13-3-2-4-14(9-13)24-19(29)17-10-16(5-6-18(17)28)27-12-15(25-26-27)11-23-21-22-7-8-32-21/h2-10,12,28H,11H2,1H3,(H,22,23)(H,24,29)
InChIKeyIHGLNEZWPZRKCS-UHFFFAOYSA-N
XLogP3.08
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127027241) is methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nccs4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is IHGLNEZWPZRKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-31-20(30)13-3-2-4-14(9-13)24-19(29)17-10-16(5-6-18(17)28)27-12-15(25-26-27)11-23-21-22-7-8-32-21/h2-10,12,28H,11H2,1H3,(H,22,23)(H,24,29).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 450.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-[4-[(1,3-thiazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127027241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).