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

C10H7Br2N3O2S2 — CID 61474271

IUPAC2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2ccc(Br)cc2Br)s1
InChIInChI=1S/C10H7Br2N3O2S2/c11-5-1-2-7(6(12)3-5)13-9-14-15-10(19-9)18-4-8(16)17/h1-3H,4H2,(H,13,14)(H,16,17)
InChIKeyCSMXCILODPWMLI-UHFFFAOYSA-N
MW425.13 g/mol
LogP3.98
Rot. Bonds5

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

2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61474271) has the molecular formula C10H7Br2N3O2S2 and a molecular weight of 425.13 g/mol. Its IUPAC name is 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61474271
Molecular FormulaC10H7Br2N3O2S2
Molecular Weight425.13 g/mol
Exact Mass422.83
IUPAC Name2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2ccc(Br)cc2Br)s1
InChIInChI=1S/C10H7Br2N3O2S2/c11-5-1-2-7(6(12)3-5)13-9-14-15-10(19-9)18-4-8(16)17/h1-3H,4H2,(H,13,14)(H,16,17)
InChIKeyCSMXCILODPWMLI-UHFFFAOYSA-N
XLogP3.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.13
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064145
2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 104724547
N-(2,4-dibromophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23911354
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
2-[[5-(4-bromo-2,6-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65499789
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
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-(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-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide
CID 3536588

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61474271) is 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Nc2ccc(Br)cc2Br)s1.
What is the InChIKey of 2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is CSMXCILODPWMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N3O2S2/c11-5-1-2-7(6(12)3-5)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-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 425.13 g/mol, XLogP of 3.98, 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-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61474271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).