2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid

C9H7N3O3S2 — CID 114574041

IUPAC2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Sc2cc(=O)[nH]cn2)n1
InChIInChI=1S/C9H7N3O3S2/c13-6-2-7(11-4-10-6)17-9-12-5(3-16-9)1-8(14)15/h2-4H,1H2,(H,14,15)(H,10,11,13)
InChIKeyHVAISVMDPLSBNE-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.00
Rot. Bonds4

About 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 114574041) has the molecular formula C9H7N3O3S2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID114574041
Molecular FormulaC9H7N3O3S2
Molecular Weight269.31 g/mol
Exact Mass268.99
IUPAC Name2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Sc2cc(=O)[nH]cn2)n1
InChIInChI=1S/C9H7N3O3S2/c13-6-2-7(11-4-10-6)17-9-12-5(3-16-9)1-8(14)15/h2-4H,1H2,(H,14,15)(H,10,11,13)
InChIKeyHVAISVMDPLSBNE-UHFFFAOYSA-N
XLogP1.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-oxo-1H-pyrimidin-4-yl)acetic acid
CID 135875757
2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 114768274
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 64589357
2-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 113390777
4-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-2-carboxylic acid
CID 114574132
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 115938820
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66139510
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 114574041) is 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(Sc2cc(=O)[nH]cn2)n1.
What is the InChIKey of 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HVAISVMDPLSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S2/c13-6-2-7(11-4-10-6)17-9-12-5(3-16-9)1-8(14)15/h2-4H,1H2,(H,14,15)(H,10,11,13).
What are the key properties of 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 269.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 114574041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).