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

C11H7F2N3O3S2 — CID 61284154

IUPAC2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C11H7F2N3O3S2/c12-6-2-1-5(3-7(6)13)9(19)14-10-15-16-11(21-10)20-4-8(17)18/h1-3H,4H2,(H,17,18)(H,14,15,19)
InChIKeyXSPWVYGPXCCMSE-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.25
Rot. Bonds5

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

2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61284154) has the molecular formula C11H7F2N3O3S2 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61284154
Molecular FormulaC11H7F2N3O3S2
Molecular Weight331.33 g/mol
Exact Mass330.99
IUPAC Name2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C11H7F2N3O3S2/c12-6-2-1-5(3-7(6)13)9(19)14-10-15-16-11(21-10)20-4-8(17)18/h1-3H,4H2,(H,17,18)(H,14,15,19)
InChIKeyXSPWVYGPXCCMSE-UHFFFAOYSA-N
XLogP2.25
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686
2-[[5-(thiophene-3-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285937
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283574
2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 115298478
2-[[5-[(5-chloro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61286124
N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42805683
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
2-[[5-[(2-chloro-5-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106500243
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
3,4-difluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 18194623

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61284154) is 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=O)c2ccc(F)c(F)c2)s1.
What is the InChIKey of 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is XSPWVYGPXCCMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O3S2/c12-6-2-1-5(3-7(6)13)9(19)14-10-15-16-11(21-10)20-4-8(17)18/h1-3H,4H2,(H,17,18)(H,14,15,19).
What are the key properties of 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 331.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61284154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).