methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate

C19H15N5O3S — CID 155559007

IUPACmethyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C19H15N5O3S/c1-27-18(26)13-8-6-12(7-9-13)15-10-24(23-22-15)11-17(25)21-19-20-14-4-2-3-5-16(14)28-19/h2-10H,11H2,1H3,(H,20,21,25)
InChIKeyIFQWYNRXROBDRR-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate

methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate (PubChem CID 155559007) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate
PubChem CID155559007
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Namemethyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C19H15N5O3S/c1-27-18(26)13-8-6-12(7-9-13)15-10-24(23-22-15)11-17(25)21-19-20-14-4-2-3-5-16(14)28-19/h2-10H,11H2,1H3,(H,20,21,25)
InChIKeyIFQWYNRXROBDRR-UHFFFAOYSA-N
XLogP2.98
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate (CID 155559007) is methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate?
The InChIKey is IFQWYNRXROBDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-27-18(26)13-8-6-12(7-9-13)15-10-24(23-22-15)11-17(25)21-19-20-14-4-2-3-5-16(14)28-19/h2-10H,11H2,1H3,(H,20,21,25).
What are the key properties of methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate?
methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate has a molecular weight of 393.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate is sourced from PubChem (CID 155559007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).