3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid

C21H16N6O4S — CID 171348724

IUPAC3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid
SMILESCn1cc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C21H16N6O4S/c1-26-8-13(11-6-12(20(30)31)17(28)7-16(11)26)15-9-27(25-24-15)10-19(29)23-21-22-14-4-2-3-5-18(14)32-21/h2-9,28H,10H2,1H3,(H,30,31)(H,22,23,29)
InChIKeyVOOBHNLRKAMWSH-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.09
Rot. Bonds5

About 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid

3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid (PubChem CID 171348724) has the molecular formula C21H16N6O4S and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid
PubChem CID171348724
Molecular FormulaC21H16N6O4S
Molecular Weight448.46 g/mol
Exact Mass448.10
IUPAC Name3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid
SMILESCn1cc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C21H16N6O4S/c1-26-8-13(11-6-12(20(30)31)17(28)7-16(11)26)15-9-27(25-24-15)10-19(29)23-21-22-14-4-2-3-5-18(14)32-21/h2-9,28H,10H2,1H3,(H,30,31)(H,22,23,29)
InChIKeyVOOBHNLRKAMWSH-UHFFFAOYSA-N
XLogP3.09
TPSA135.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid (CID 171348724) is 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid is Cn1cc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid?
The InChIKey is VOOBHNLRKAMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4S/c1-26-8-13(11-6-12(20(30)31)17(28)7-16(11)26)15-9-27(25-24-15)10-19(29)23-21-22-14-4-2-3-5-18(14)32-21/h2-9,28H,10H2,1H3,(H,30,31)(H,22,23,29).
What are the key properties of 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid?
3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid has a molecular weight of 448.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 171348724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).