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

C10H7F2N3O2S2 — CID 29064357

IUPAC2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2cc(F)cc(F)c2)s1
InChIInChI=1S/C10H7F2N3O2S2/c11-5-1-6(12)3-7(2-5)13-9-14-15-10(19-9)18-4-8(16)17/h1-3H,4H2,(H,13,14)(H,16,17)
InChIKeyGCJCNBDVJLQELJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.74
Rot. Bonds5

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

2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 29064357) has the molecular formula C10H7F2N3O2S2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID29064357
Molecular FormulaC10H7F2N3O2S2
Molecular Weight303.32 g/mol
Exact Mass302.99
IUPAC Name2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2cc(F)cc(F)c2)s1
InChIInChI=1S/C10H7F2N3O2S2/c11-5-1-6(12)3-7(2-5)13-9-14-15-10(19-9)18-4-8(16)17/h1-3H,4H2,(H,13,14)(H,16,17)
InChIKeyGCJCNBDVJLQELJ-UHFFFAOYSA-N
XLogP2.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(4-bromo-2,6-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65499789
2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064145
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(2,6-difluoro-3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82820270
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
2-[[5-(3-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064360
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61474271
2-[[5-[(5-fluoro-2-hydroxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 115298478
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284154

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 29064357) is 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Nc2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is GCJCNBDVJLQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S2/c11-5-1-6(12)3-7(2-5)13-9-14-15-10(19-9)18-4-8(16)17/h1-3H,4H2,(H,13,14)(H,16,17).
What are the key properties of 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 303.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29064357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).