2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid

C16H13N3O4S — CID 167779564

IUPAC2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc2nsnc2c1
InChIInChI=1S/C16H13N3O4S/c20-11-4-1-9(2-5-11)7-14(16(22)23)17-15(21)10-3-6-12-13(8-10)19-24-18-12/h1-6,8,14,20H,7H2,(H,17,21)(H,22,23)
InChIKeyJMZOOOCKFQOVRE-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.82
Rot. Bonds5

About 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 167779564) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID167779564
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc2nsnc2c1
InChIInChI=1S/C16H13N3O4S/c20-11-4-1-9(2-5-11)7-14(16(22)23)17-15(21)10-3-6-12-13(8-10)19-24-18-12/h1-6,8,14,20H,7H2,(H,17,21)(H,22,23)
InChIKeyJMZOOOCKFQOVRE-UHFFFAOYSA-N
XLogP1.82
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid
CID 61152385
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 167779564) is 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JMZOOOCKFQOVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-11-4-1-9(2-5-11)7-14(16(22)23)17-15(21)10-3-6-12-13(8-10)19-24-18-12/h1-6,8,14,20H,7H2,(H,17,21)(H,22,23).
What are the key properties of 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 343.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 167779564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).