ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate

C13H15ClN4O2S — CID 97223306

IUPACethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc([C@H](C)Nc2ncc(Cl)cn2)nc1C
InChIInChI=1S/C13H15ClN4O2S/c1-4-20-12(19)10-7(2)17-11(21-10)8(3)18-13-15-5-9(14)6-16-13/h5-6,8H,4H2,1-3H3,(H,15,16,18)/t8-/m0/s1
InChIKeyGNBPDXMJAYSUTH-QMMMGPOBSA-N
MW326.81 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 97223306) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID97223306
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Nameethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc([C@H](C)Nc2ncc(Cl)cn2)nc1C
InChIInChI=1S/C13H15ClN4O2S/c1-4-20-12(19)10-7(2)17-11(21-10)8(3)18-13-15-5-9(14)6-16-13/h5-6,8H,4H2,1-3H3,(H,15,16,18)/t8-/m0/s1
InChIKeyGNBPDXMJAYSUTH-QMMMGPOBSA-N
XLogP3.24
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 97223306) is ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc([C@H](C)Nc2ncc(Cl)cn2)nc1C.
What is the InChIKey of ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GNBPDXMJAYSUTH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-4-20-12(19)10-7(2)17-11(21-10)8(3)18-13-15-5-9(14)6-16-13/h5-6,8H,4H2,1-3H3,(H,15,16,18)/t8-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 326.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-[(5-chloropyrimidin-2-yl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 97223306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).