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

C13H12N2O3S2 — CID 115938820

IUPAC2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCC(=O)c1ccc(Sc2nc(CC(=O)O)cs2)cn1
InChIInChI=1S/C13H12N2O3S2/c1-2-11(16)10-4-3-9(6-14-10)20-13-15-8(7-19-13)5-12(17)18/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyVYACARSDNRXXKI-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.91
Rot. Bonds6

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

2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 115938820) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID115938820
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCC(=O)c1ccc(Sc2nc(CC(=O)O)cs2)cn1
InChIInChI=1S/C13H12N2O3S2/c1-2-11(16)10-4-3-9(6-14-10)20-13-15-8(7-19-13)5-12(17)18/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyVYACARSDNRXXKI-UHFFFAOYSA-N
XLogP2.91
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-phenylsulfanyl-2-pyridinyl)propan-1-one
CID 112583933
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939134
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 115938818
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
1-[5-(2-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112583940
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 112583937
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939142
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 64740539
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 64589357

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 115938820) is 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is CCC(=O)c1ccc(Sc2nc(CC(=O)O)cs2)cn1.
What is the InChIKey of 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VYACARSDNRXXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-11(16)10-4-3-9(6-14-10)20-13-15-8(7-19-13)5-12(17)18/h3-4,6-7H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 115938820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).