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

C12H9N3O2S2 — CID 114768274

IUPAC2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(C#N)cc(Sc2nc(CC(=O)O)cs2)n1
InChIInChI=1S/C12H9N3O2S2/c1-7-2-8(5-13)3-10(14-7)19-12-15-9(6-18-12)4-11(16)17/h2-3,6H,4H2,1H3,(H,16,17)
InChIKeySBANLJBJGFWSNM-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.50
Rot. Bonds4

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

2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 114768274) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID114768274
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(C#N)cc(Sc2nc(CC(=O)O)cs2)n1
InChIInChI=1S/C12H9N3O2S2/c1-7-2-8(5-13)3-10(14-7)19-12-15-9(6-18-12)4-11(16)17/h2-3,6H,4H2,1H3,(H,16,17)
InChIKeySBANLJBJGFWSNM-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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Related Compounds

2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 64589357
2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 102663412
2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 114574041
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448
2-[carboxymethyl-(4-cyano-6-methyl-2-pyridinyl)amino]acetic acid
CID 114765403
2-[2-(3,5-dimethyl-1-adamantyl)-1,3-thiazol-4-yl]acetic acid
CID 79995147
2-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 113390777
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 115938820
2-(3-hydroxypropylsulfanyl)-6-methylpyridine-4-carbonitrile
CID 114769499
2-[(4-cyano-6-methyl-2-pyridinyl)oxy]acetic acid
CID 114770401
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-methyl-6-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carbonitrile
CID 137013863

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 114768274) is 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is Cc1cc(C#N)cc(Sc2nc(CC(=O)O)cs2)n1.
What is the InChIKey of 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SBANLJBJGFWSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-7-2-8(5-13)3-10(14-7)19-12-15-9(6-18-12)4-11(16)17/h2-3,6H,4H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-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-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 114768274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).