6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

C9H6ClN3O2S2 — CID 80611840

IUPAC6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nnc(Cl)s2)nc1
InChIInChI=1S/C9H6ClN3O2S2/c10-9-13-12-7(17-9)4-16-6-2-1-5(3-11-6)8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyWNQWQFSYMLAVAT-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.58
Rot. Bonds4

About 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 80611840) has the molecular formula C9H6ClN3O2S2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID80611840
Molecular FormulaC9H6ClN3O2S2
Molecular Weight287.75 g/mol
Exact Mass286.96
IUPAC Name6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nnc(Cl)s2)nc1
InChIInChI=1S/C9H6ClN3O2S2/c10-9-13-12-7(17-9)4-16-6-2-1-5(3-11-6)8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyWNQWQFSYMLAVAT-UHFFFAOYSA-N
XLogP2.58
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 80611840) is 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2nnc(Cl)s2)nc1.
What is the InChIKey of 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is WNQWQFSYMLAVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2S2/c10-9-13-12-7(17-9)4-16-6-2-1-5(3-11-6)8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 287.75 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 80611840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).