2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C11H9ClN2O2S2 — CID 79240903

IUPAC2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCc2cccc(Cl)n2)n1
InChIInChI=1S/C11H9ClN2O2S2/c12-9-3-1-2-7(13-9)5-17-11-14-8(6-18-11)4-10(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyHMYVGJRUMUELJV-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 79240903) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID79240903
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCc2cccc(Cl)n2)n1
InChIInChI=1S/C11H9ClN2O2S2/c12-9-3-1-2-7(13-9)5-17-11-14-8(6-18-11)4-10(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyHMYVGJRUMUELJV-UHFFFAOYSA-N
XLogP3.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 102663412
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
2-[2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708766
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448
2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 79037541
2-amino-3-[(6-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79240904

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 79240903) is 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCc2cccc(Cl)n2)n1.
What is the InChIKey of 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HMYVGJRUMUELJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c12-9-3-1-2-7(13-9)5-17-11-14-8(6-18-11)4-10(15)16/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 300.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 79240903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).