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

C9H7ClN4O4S3 — CID 61283967

IUPAC2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NS(=O)(=O)c2cccnc2Cl)s1
InChIInChI=1S/C9H7ClN4O4S3/c10-7-5(2-1-3-11-7)21(17,18)14-8-12-13-9(20-8)19-4-6(15)16/h1-3H,4H2,(H,12,14)(H,15,16)
InChIKeyCTRUOFZVDYGNRF-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.56
Rot. Bonds6

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

2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283967) has the molecular formula C9H7ClN4O4S3 and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283967
Molecular FormulaC9H7ClN4O4S3
Molecular Weight366.83 g/mol
Exact Mass365.93
IUPAC Name2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NS(=O)(=O)c2cccnc2Cl)s1
InChIInChI=1S/C9H7ClN4O4S3/c10-7-5(2-1-3-11-7)21(17,18)14-8-12-13-9(20-8)19-4-6(15)16/h1-3H,4H2,(H,12,14)(H,15,16)
InChIKeyCTRUOFZVDYGNRF-UHFFFAOYSA-N
XLogP1.56
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[(5-Fluoro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61784440
2-[[5-[(3-Fluoro-2-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 103298753
6-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-sulfonamide
CID 86675839
6-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-sulfonamide
CID 28376246
2-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-sulfonamide
CID 43456843
2-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-4-sulfonamide
CID 61004812
2-[[5-(Pyridin-3-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283970
2-[[5-[(5-Bromo-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61796263
4-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-sulfonamide
CID 64280718
5,6-dichloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-sulfonamide
CID 64624994
6-chloro-N-(2-methyltetrazol-5-yl)pyridine-3-sulfonamide
CID 81583971
2-chloro-N-(2-methyltetrazol-5-yl)pyridine-3-sulfonamide
CID 81584250

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283967) is 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NS(=O)(=O)c2cccnc2Cl)s1.
What is the InChIKey of 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is CTRUOFZVDYGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O4S3/c10-7-5(2-1-3-11-7)21(17,18)14-8-12-13-9(20-8)19-4-6(15)16/h1-3H,4H2,(H,12,14)(H,15,16).
What are the key properties of 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 366.83 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-3-pyridinyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).