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

C13H11ClF2N2O3S — CID 51124741

IUPACmethyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(O)c2ccc(F)c(F)c2)nc1Cl
InChIInChI=1S/C13H11ClF2N2O3S/c1-21-12(20)10-11(14)18-13(22-10)17-5-9(19)6-2-3-7(15)8(16)4-6/h2-4,9,19H,5H2,1H3,(H,17,18)
InChIKeyYAYJAVAGFZCBCY-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.01
Rot. Bonds5

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

methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 51124741) has the molecular formula C13H11ClF2N2O3S and a molecular weight of 348.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID51124741
Molecular FormulaC13H11ClF2N2O3S
Molecular Weight348.76 g/mol
Exact Mass348.01
IUPAC Namemethyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(O)c2ccc(F)c(F)c2)nc1Cl
InChIInChI=1S/C13H11ClF2N2O3S/c1-21-12(20)10-11(14)18-13(22-10)17-5-9(19)6-2-3-7(15)8(16)4-6/h2-4,9,19H,5H2,1H3,(H,17,18)
InChIKeyYAYJAVAGFZCBCY-UHFFFAOYSA-N
XLogP3.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.01
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-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate (CID 51124741) is methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(O)c2ccc(F)c(F)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is YAYJAVAGFZCBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O3S/c1-21-12(20)10-11(14)18-13(22-10)17-5-9(19)6-2-3-7(15)8(16)4-6/h2-4,9,19H,5H2,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 3.01, 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-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51124741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).