2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H9N3O2S2 — CID 64588953

IUPAC2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2cccc(C#N)n2)sc1CC(=O)O
InChIInChI=1S/C12H9N3O2S2/c1-7-9(5-11(16)17)18-12(14-7)19-10-4-2-3-8(6-13)15-10/h2-4H,5H2,1H3,(H,16,17)
InChIKeyLISPQVMDMYHGIV-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.50
Rot. Bonds4

About 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 64588953) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID64588953
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2cccc(C#N)n2)sc1CC(=O)O
InChIInChI=1S/C12H9N3O2S2/c1-7-9(5-11(16)17)18-12(14-7)19-10-4-2-3-8(6-13)15-10/h2-4H,5H2,1H3,(H,16,17)
InChIKeyLISPQVMDMYHGIV-UHFFFAOYSA-N
XLogP2.50
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 64588953) is 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2cccc(C#N)n2)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is LISPQVMDMYHGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-7-9(5-11(16)17)18-12(14-7)19-10-4-2-3-8(6-13)15-10/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 291.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 64588953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).