8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C21H19N5O6S2 — CID 137369769

IUPAC8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC[C@H](c1cccc2c1CN(C(=O)O)CC2)n1c(=O)oc2cc(S(=O)(=O)Nc3nncs3)ccc21
InChIInChI=1S/C21H19N5O6S2/c1-12(15-4-2-3-13-7-8-25(20(27)28)10-16(13)15)26-17-6-5-14(9-18(17)32-21(26)29)34(30,31)24-19-23-22-11-33-19/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,24)(H,27,28)/t12-/m1/s1
InChIKeySWOSRARCZKRNQI-GFCCVEGCSA-N
MW501.55 g/mol
LogP2.89
Rot. Bonds5

About 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 137369769) has the molecular formula C21H19N5O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID137369769
Molecular FormulaC21H19N5O6S2
Molecular Weight501.55 g/mol
Exact Mass501.08
IUPAC Name8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC[C@H](c1cccc2c1CN(C(=O)O)CC2)n1c(=O)oc2cc(S(=O)(=O)Nc3nncs3)ccc21
InChIInChI=1S/C21H19N5O6S2/c1-12(15-4-2-3-13-7-8-25(20(27)28)10-16(13)15)26-17-6-5-14(9-18(17)32-21(26)29)34(30,31)24-19-23-22-11-33-19/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,24)(H,27,28)/t12-/m1/s1
InChIKeySWOSRARCZKRNQI-GFCCVEGCSA-N
XLogP2.89
TPSA147.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 137369769) is 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is C[C@H](c1cccc2c1CN(C(=O)O)CC2)n1c(=O)oc2cc(S(=O)(=O)Nc3nncs3)ccc21.
What is the InChIKey of 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SWOSRARCZKRNQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19N5O6S2/c1-12(15-4-2-3-13-7-8-25(20(27)28)10-16(13)15)26-17-6-5-14(9-18(17)32-21(26)29)34(30,31)24-19-23-22-11-33-19/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,24)(H,27,28)/t12-/m1/s1.
What are the key properties of 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-[2-oxo-6-(1,3,4-thiadiazol-2-ylsulfamoyl)-1,3-benzoxazol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 137369769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).