5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

C13H13N3O3S — CID 647148

IUPAC5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1nncs1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyYGDQIDGTLSPHRA-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.13
Rot. Bonds6

About 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (PubChem CID 647148) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
PubChem CID647148
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1nncs1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyYGDQIDGTLSPHRA-UHFFFAOYSA-N
XLogP2.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 871225
4-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 1086939
3-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 3155175
3-Phenyl-4-(1H-tetrazol-5-ylcarbamoyl)-butyric acid
CID 568929
2-Phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 588107
3-(2-Fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid
CID 91952997
3-(2-Fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
CID 91952999
5-[(5-Ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(2-fluorophenyl)-5-oxopentanoic acid
CID 91953000
3-(2-Fluorophenyl)-5-oxo-5-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 91953001
3-(3-Fluorophenyl)-5-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopentanoic acid
CID 91953039
3-(3-Fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
CID 91953041
5-[(5-Ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(3-fluorophenyl)-5-oxopentanoic acid
CID 91953042

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The IUPAC name of 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (CID 647148) is 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The canonical SMILES for 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is O=C(O)CC(CC(=O)Nc1nncs1)c1ccccc1.
What is the InChIKey of 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The InChIKey is YGDQIDGTLSPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17).
What are the key properties of 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is sourced from PubChem (CID 647148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).