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

C27H20N6O4S — CID 45378927

IUPAC3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
SMILESCn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C27H20N6O4S/c1-32-20-12-21(34)17(26(36)37)11-16(20)24(25(32)15-7-3-2-4-8-15)19-13-33(31-30-19)14-23(35)29-27-28-18-9-5-6-10-22(18)38-27/h2-13,34H,14H2,1H3,(H,36,37)(H,28,29,35)
InChIKeyHWHCRXKZIGLFJS-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.76
Rot. Bonds6

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

3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid (PubChem CID 45378927) has the molecular formula C27H20N6O4S and a molecular weight of 524.56 g/mol. Its IUPAC name is 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
PubChem CID45378927
Molecular FormulaC27H20N6O4S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC Name3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
SMILESCn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C27H20N6O4S/c1-32-20-12-21(34)17(26(36)37)11-16(20)24(25(32)15-7-3-2-4-8-15)19-13-33(31-30-19)14-23(35)29-27-28-18-9-5-6-10-22(18)38-27/h2-13,34H,14H2,1H3,(H,36,37)(H,28,29,35)
InChIKeyHWHCRXKZIGLFJS-UHFFFAOYSA-N
XLogP4.76
TPSA135.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
N-(1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419811
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867488
N-(1,3-benzothiazol-2-yl)-2-[4-(furan-2-yl)-6-oxopyrimidin-1-yl]acetamide
CID 121090557
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610

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-methyl-2-phenylindole-5-carboxylic acid?
The IUPAC name of 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid (CID 45378927) is 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-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-methyl-2-phenylindole-5-carboxylic acid?
The canonical SMILES for 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid is Cn1c(-c2ccccc2)c(-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-methyl-2-phenylindole-5-carboxylic acid?
The InChIKey is HWHCRXKZIGLFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O4S/c1-32-20-12-21(34)17(26(36)37)11-16(20)24(25(32)15-7-3-2-4-8-15)19-13-33(31-30-19)14-23(35)29-27-28-18-9-5-6-10-22(18)38-27/h2-13,34H,14H2,1H3,(H,36,37)(H,28,29,35).
What are the key properties of 3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid?
3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid has a molecular weight of 524.56 g/mol, XLogP of 4.76, 6 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-methyl-2-phenylindole-5-carboxylic acid is sourced from PubChem (CID 45378927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).