methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate

C17H18ClFN2O3S — CID 51124961

IUPACmethyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2(c3ccc(F)cc3)CCOCC2)nc1Cl
InChIInChI=1S/C17H18ClFN2O3S/c1-23-15(22)13-14(18)21-16(25-13)20-10-17(6-8-24-9-7-17)11-2-4-12(19)5-3-11/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyQKZGHEASHIGHSF-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.88
Rot. Bonds5

About methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 51124961) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID51124961
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC Namemethyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2(c3ccc(F)cc3)CCOCC2)nc1Cl
InChIInChI=1S/C17H18ClFN2O3S/c1-23-15(22)13-14(18)21-16(25-13)20-10-17(6-8-24-9-7-17)11-2-4-12(19)5-3-11/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyQKZGHEASHIGHSF-UHFFFAOYSA-N
XLogP3.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate (CID 51124961) is methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2(c3ccc(F)cc3)CCOCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is QKZGHEASHIGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-23-15(22)13-14(18)21-16(25-13)20-10-17(6-8-24-9-7-17)11-2-4-12(19)5-3-11/h2-5H,6-10H2,1H3,(H,20,21).
What are the key properties of methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51124961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).