3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid

C12H12N4O3S — CID 114913273

IUPAC3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Nc2cnns2)cc1
InChIInChI=1S/C12H12N4O3S/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)15-10-7-13-16-20-10/h1-2,4-5,7H,3,6H2,(H,17,18)(H2,14,15,19)
InChIKeyNWGHEUJXPBCYRW-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.20
Rot. Bonds5

About 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid

3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid (PubChem CID 114913273) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid
PubChem CID114913273
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Nc2cnns2)cc1
InChIInChI=1S/C12H12N4O3S/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)15-10-7-13-16-20-10/h1-2,4-5,7H,3,6H2,(H,17,18)(H2,14,15,19)
InChIKeyNWGHEUJXPBCYRW-UHFFFAOYSA-N
XLogP2.20
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
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1-(3-fluorophenyl)-3-(thiadiazol-5-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid (CID 114913273) is 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)Nc2cnns2)cc1.
What is the InChIKey of 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is NWGHEUJXPBCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)15-10-7-13-16-20-10/h1-2,4-5,7H,3,6H2,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid?
3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 114913273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).