methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate

C13H12ClFN2O3S — CID 52531226

IUPACmethyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC[C@H](O)c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-12(19)10-11(14)17-13(21-10)16-6-9(18)7-2-4-8(15)5-3-7/h2-5,9,18H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyJODBEPMIUZXWNF-VIFPVBQESA-N
MW330.77 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 52531226) has the molecular formula C13H12ClFN2O3S and a molecular weight of 330.77 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID52531226
Molecular FormulaC13H12ClFN2O3S
Molecular Weight330.77 g/mol
Exact Mass330.02
IUPAC Namemethyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC[C@H](O)c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-12(19)10-11(14)17-13(21-10)16-6-9(18)7-2-4-8(15)5-3-7/h2-5,9,18H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyJODBEPMIUZXWNF-VIFPVBQESA-N
XLogP2.87
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate (CID 52531226) is methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC[C@H](O)c2ccc(F)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JODBEPMIUZXWNF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12ClFN2O3S/c1-20-12(19)10-11(14)17-13(21-10)16-6-9(18)7-2-4-8(15)5-3-7/h2-5,9,18H,6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 52531226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).