[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate

C17H15N3O3S — CID 167800242

IUPAC[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
SMILESCOc1ccccc1[C@H](C)OC(=O)c1csc(-c2ncccn2)n1
InChIInChI=1S/C17H15N3O3S/c1-11(12-6-3-4-7-14(12)22-2)23-17(21)13-10-24-16(20-13)15-18-8-5-9-19-15/h3-11H,1-2H3/t11-/m0/s1
InChIKeyJOZIJKSAJINFKL-NSHDSACASA-N
MW341.39 g/mol
LogP3.53
Rot. Bonds5

About [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate

[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 167800242) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
PubChem CID167800242
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
SMILESCOc1ccccc1[C@H](C)OC(=O)c1csc(-c2ncccn2)n1
InChIInChI=1S/C17H15N3O3S/c1-11(12-6-3-4-7-14(12)22-2)23-17(21)13-10-24-16(20-13)15-18-8-5-9-19-15/h3-11H,1-2H3/t11-/m0/s1
InChIKeyJOZIJKSAJINFKL-NSHDSACASA-N
XLogP3.53
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate (CID 167800242) is [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate is COc1ccccc1[C@H](C)OC(=O)c1csc(-c2ncccn2)n1.
What is the InChIKey of [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is JOZIJKSAJINFKL-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11(12-6-3-4-7-14(12)22-2)23-17(21)13-10-24-16(20-13)15-18-8-5-9-19-15/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
[(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-methoxyphenyl)ethyl] 2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167800242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).