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

C10H7ClN2O2S2 — CID 79772568

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2cnc(Cl)s2)c1
InChIInChI=1S/C10H7ClN2O2S2/c11-10-13-4-7(17-10)5-16-8-3-6(9(14)15)1-2-12-8/h1-4H,5H2,(H,14,15)
InChIKeyQUCFVSURLAXZDF-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.18
Rot. Bonds4

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

2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 79772568) has the molecular formula C10H7ClN2O2S2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID79772568
Molecular FormulaC10H7ClN2O2S2
Molecular Weight286.77 g/mol
Exact Mass285.96
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2cnc(Cl)s2)c1
InChIInChI=1S/C10H7ClN2O2S2/c11-10-13-4-7(17-10)5-16-8-3-6(9(14)15)1-2-12-8/h1-4H,5H2,(H,14,15)
InChIKeyQUCFVSURLAXZDF-UHFFFAOYSA-N
XLogP3.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
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2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
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2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid
CID 66156619
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1,3-oxazole
CID 106921258
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 115331257
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid (CID 79772568) is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is QUCFVSURLAXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S2/c11-10-13-4-7(17-10)5-16-8-3-6(9(14)15)1-2-12-8/h1-4H,5H2,(H,14,15).
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 286.77 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 79772568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).