4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol

C14H12ClN3OS2 — CID 141200840

IUPAC4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol
SMILESCc1nsc(N2CC(Sc3ccc(O)cc3)=CC=C2Cl)n1
InChIInChI=1S/C14H12ClN3OS2/c1-9-16-14(21-17-9)18-8-12(6-7-13(18)15)20-11-4-2-10(19)3-5-11/h2-7,19H,8H2,1H3
InChIKeyLVYWKRWJLRYMEA-UHFFFAOYSA-N
MW337.86 g/mol
LogP4.13
Rot. Bonds3

About 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol

4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol (PubChem CID 141200840) has the molecular formula C14H12ClN3OS2 and a molecular weight of 337.86 g/mol. Its IUPAC name is 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol.

Molecular Properties

Compound Name4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol
PubChem CID141200840
Molecular FormulaC14H12ClN3OS2
Molecular Weight337.86 g/mol
Exact Mass337.01
IUPAC Name4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol
SMILESCc1nsc(N2CC(Sc3ccc(O)cc3)=CC=C2Cl)n1
InChIInChI=1S/C14H12ClN3OS2/c1-9-16-14(21-17-9)18-8-12(6-7-13(18)15)20-11-4-2-10(19)3-5-11/h2-7,19H,8H2,1H3
InChIKeyLVYWKRWJLRYMEA-UHFFFAOYSA-N
XLogP4.13
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol?
The IUPAC name of 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol (CID 141200840) is 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol.
What is the SMILES notation for 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol?
The canonical SMILES for 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol is Cc1nsc(N2CC(Sc3ccc(O)cc3)=CC=C2Cl)n1.
What is the InChIKey of 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol?
The InChIKey is LVYWKRWJLRYMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS2/c1-9-16-14(21-17-9)18-8-12(6-7-13(18)15)20-11-4-2-10(19)3-5-11/h2-7,19H,8H2,1H3.
What are the key properties of 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol?
4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol has a molecular weight of 337.86 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-2H-pyridin-3-yl]sulfanyl]phenol is sourced from PubChem (CID 141200840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).