2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H8FN3O4S2 — CID 115298478

IUPAC2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)c2cc(F)ccc2O)s1
InChIInChI=1S/C11H8FN3O4S2/c12-5-1-2-7(16)6(3-5)9(19)13-10-14-15-11(21-10)20-4-8(17)18/h1-3,16H,4H2,(H,17,18)(H,13,14,19)
InChIKeyJNPNFOCZMYTXOU-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.81
Rot. Bonds5

About 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 115298478) has the molecular formula C11H8FN3O4S2 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID115298478
Molecular FormulaC11H8FN3O4S2
Molecular Weight329.33 g/mol
Exact Mass328.99
IUPAC Name2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)c2cc(F)ccc2O)s1
InChIInChI=1S/C11H8FN3O4S2/c12-5-1-2-7(16)6(3-5)9(19)13-10-14-15-11(21-10)20-4-8(17)18/h1-3,16H,4H2,(H,17,18)(H,13,14,19)
InChIKeyJNPNFOCZMYTXOU-UHFFFAOYSA-N
XLogP1.81
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(5-chloro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61286124
2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686
2-[[5-[(2-chloro-5-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106500243
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284154
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064357
2-[[5-(thiophene-3-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285937
2-[[5-[(5-methylfuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283377
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 171700169

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 115298478) is 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=O)c2cc(F)ccc2O)s1.
What is the InChIKey of 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is JNPNFOCZMYTXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4S2/c12-5-1-2-7(16)6(3-5)9(19)13-10-14-15-11(21-10)20-4-8(17)18/h1-3,16H,4H2,(H,17,18)(H,13,14,19).
What are the key properties of 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 329.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115298478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).