methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate

C15H15ClN2O3S — CID 52535415

IUPACmethyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCO[C@@H](c3ccccc3)C2)nc1Cl
InChIInChI=1S/C15H15ClN2O3S/c1-20-14(19)12-13(16)17-15(22-12)18-7-8-21-11(9-18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1
InChIKeyCIJQUUWMZDKHHM-LLVKDONJSA-N
MW338.82 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 52535415) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID52535415
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Namemethyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCO[C@@H](c3ccccc3)C2)nc1Cl
InChIInChI=1S/C15H15ClN2O3S/c1-20-14(19)12-13(16)17-15(22-12)18-7-8-21-11(9-18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1
InChIKeyCIJQUUWMZDKHHM-LLVKDONJSA-N
XLogP3.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate (CID 52535415) is methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCO[C@@H](c3ccccc3)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is CIJQUUWMZDKHHM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-20-14(19)12-13(16)17-15(22-12)18-7-8-21-11(9-18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2S)-2-phenylmorpholin-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 52535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).