3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol

C21H22F2N2O3S — CID 2716833

IUPAC3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol
SMILESCCOc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2CCCO)cc1
InChIInChI=1S/C21H22F2N2O3S/c1-2-27-17-8-4-15(5-9-17)19-14-29-21(25(19)12-3-13-26)24-16-6-10-18(11-7-16)28-20(22)23/h4-11,14,20,26H,2-3,12-13H2,1H3/b24-21-
InChIKeyVNFDCCURVQJQCP-FLFQWRMESA-N
MW420.48 g/mol
LogP4.83
Rot. Bonds9

About 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol

3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol (PubChem CID 2716833) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol
PubChem CID2716833
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol
SMILESCCOc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2CCCO)cc1
InChIInChI=1S/C21H22F2N2O3S/c1-2-27-17-8-4-15(5-9-17)19-14-29-21(25(19)12-3-13-26)24-16-6-10-18(11-7-16)28-20(22)23/h4-11,14,20,26H,2-3,12-13H2,1H3/b24-21-
InChIKeyVNFDCCURVQJQCP-FLFQWRMESA-N
XLogP4.83
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol (CID 2716833) is 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol is CCOc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2CCCO)cc1.
What is the InChIKey of 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol?
The InChIKey is VNFDCCURVQJQCP-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-2-27-17-8-4-15(5-9-17)19-14-29-21(25(19)12-3-13-26)24-16-6-10-18(11-7-16)28-20(22)23/h4-11,14,20,26H,2-3,12-13H2,1H3/b24-21-.
What are the key properties of 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol?
3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol has a molecular weight of 420.48 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol is sourced from PubChem (CID 2716833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).