[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate

C18H19F3N2O3S — CID 174564572

IUPAC[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COCC(c1ccc(C(F)(F)F)cc1)c1scnc1CN1CCOCC1
InChIInChI=1S/C18H19F3N2O3S/c19-18(20,21)14-3-1-13(2-4-14)15(10-26-12-24)17-16(22-11-27-17)9-23-5-7-25-8-6-23/h1-4,11-12,15H,5-10H2
InChIKeyZBYSZTGRVHDZFQ-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.30
Rot. Bonds7

About [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate

[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate (PubChem CID 174564572) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate.

Molecular Properties

Compound Name[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate
PubChem CID174564572
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COCC(c1ccc(C(F)(F)F)cc1)c1scnc1CN1CCOCC1
InChIInChI=1S/C18H19F3N2O3S/c19-18(20,21)14-3-1-13(2-4-14)15(10-26-12-24)17-16(22-11-27-17)9-23-5-7-25-8-6-23/h1-4,11-12,15H,5-10H2
InChIKeyZBYSZTGRVHDZFQ-UHFFFAOYSA-N
XLogP3.30
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The IUPAC name of [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate (CID 174564572) is [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate.
What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate is O=COCC(c1ccc(C(F)(F)F)cc1)c1scnc1CN1CCOCC1.
What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The InChIKey is ZBYSZTGRVHDZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c19-18(20,21)14-3-1-13(2-4-14)15(10-26-12-24)17-16(22-11-27-17)9-23-5-7-25-8-6-23/h1-4,11-12,15H,5-10H2.
What are the key properties of [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
[2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate has a molecular weight of 400.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]-2-[4-(trifluoromethyl)phenyl]ethyl] formate is sourced from PubChem (CID 174564572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).