2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C10H6Br3N3O2S2 — CID 29064145

IUPAC2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2c(Br)cc(Br)cc2Br)s1
InChIInChI=1S/C10H6Br3N3O2S2/c11-4-1-5(12)8(6(13)2-4)14-9-15-16-10(20-9)19-3-7(17)18/h1-2H,3H2,(H,14,15)(H,17,18)
InChIKeyOHLRYQVVFRHKGZ-UHFFFAOYSA-N
MW504.02 g/mol
LogP4.75
Rot. Bonds5

About 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 29064145) has the molecular formula C10H6Br3N3O2S2 and a molecular weight of 504.02 g/mol. Its IUPAC name is 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID29064145
Molecular FormulaC10H6Br3N3O2S2
Molecular Weight504.02 g/mol
Exact Mass500.75
IUPAC Name2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2c(Br)cc(Br)cc2Br)s1
InChIInChI=1S/C10H6Br3N3O2S2/c11-4-1-5(12)8(6(13)2-4)14-9-15-16-10(20-9)19-3-7(17)18/h1-2H,3H2,(H,14,15)(H,17,18)
InChIKeyOHLRYQVVFRHKGZ-UHFFFAOYSA-N
XLogP4.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.02
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-bromo-2,6-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65499789
2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61474271
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064357
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 104724547
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
2-[[5-(3-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064360
2-[[5-(2,6-difluoro-3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82820270
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 29064145) is 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Nc2c(Br)cc(Br)cc2Br)s1.
What is the InChIKey of 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is OHLRYQVVFRHKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3N3O2S2/c11-4-1-5(12)8(6(13)2-4)14-9-15-16-10(20-9)19-3-7(17)18/h1-2H,3H2,(H,14,15)(H,17,18).
What are the key properties of 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 504.02 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29064145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).