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

C10H8IN3O4S3 — CID 61283779

IUPAC2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NS(=O)(=O)c2ccc(I)cc2)s1
InChIInChI=1S/C10H8IN3O4S3/c11-6-1-3-7(4-2-6)21(17,18)14-9-12-13-10(20-9)19-5-8(15)16/h1-4H,5H2,(H,12,14)(H,15,16)
InChIKeyBHFAQVNPQOBDQB-UHFFFAOYSA-N
MW457.30 g/mol
LogP2.12
Rot. Bonds6

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

2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283779) has the molecular formula C10H8IN3O4S3 and a molecular weight of 457.30 g/mol. Its IUPAC name is 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283779
Molecular FormulaC10H8IN3O4S3
Molecular Weight457.30 g/mol
Exact Mass456.87
IUPAC Name2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NS(=O)(=O)c2ccc(I)cc2)s1
InChIInChI=1S/C10H8IN3O4S3/c11-6-1-3-7(4-2-6)21(17,18)14-9-12-13-10(20-9)19-5-8(15)16/h1-4H,5H2,(H,12,14)(H,15,16)
InChIKeyBHFAQVNPQOBDQB-UHFFFAOYSA-N
XLogP2.12
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283396
2-[[5-[(2-fluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283777
2-[[5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284550
2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114805790
4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100574277
2-[[5-(morpholin-4-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283399
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 66905609
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25048882
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100668931
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283779) is 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NS(=O)(=O)c2ccc(I)cc2)s1.
What is the InChIKey of 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is BHFAQVNPQOBDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O4S3/c11-6-1-3-7(4-2-6)21(17,18)14-9-12-13-10(20-9)19-5-8(15)16/h1-4H,5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 457.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).