2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole

C27H27NO3S — CID 19773079

IUPAC2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole
SMILESC=CCOC(CC)(c1cc(OC)cc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIInChI=1S/C27H27NO3S/c1-4-13-31-27(5-2,26-28-12-14-32-26)23-16-24(29-3)18-25(17-23)30-19-20-10-11-21-8-6-7-9-22(21)15-20/h4,6-12,14-18H,1,5,13,19H2,2-3H3
InChIKeyKGLPSZNMHHSXLZ-UHFFFAOYSA-N
MW445.58 g/mol
LogP6.74
Rot. Bonds10

About 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole

2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole (PubChem CID 19773079) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole
PubChem CID19773079
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole
SMILESC=CCOC(CC)(c1cc(OC)cc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIInChI=1S/C27H27NO3S/c1-4-13-31-27(5-2,26-28-12-14-32-26)23-16-24(29-3)18-25(17-23)30-19-20-10-11-21-8-6-7-9-22(21)15-20/h4,6-12,14-18H,1,5,13,19H2,2-3H3
InChIKeyKGLPSZNMHHSXLZ-UHFFFAOYSA-N
XLogP6.74
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole?
The IUPAC name of 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole (CID 19773079) is 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole is C=CCOC(CC)(c1cc(OC)cc(OCc2ccc3ccccc3c2)c1)c1nccs1.
What is the InChIKey of 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole?
The InChIKey is KGLPSZNMHHSXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-4-13-31-27(5-2,26-28-12-14-32-26)23-16-24(29-3)18-25(17-23)30-19-20-10-11-21-8-6-7-9-22(21)15-20/h4,6-12,14-18H,1,5,13,19H2,2-3H3.
What are the key properties of 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole?
2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole has a molecular weight of 445.58 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methoxy-5-(naphthalen-2-ylmethoxy)phenyl]-1-prop-2-enoxypropyl]-1,3-thiazole is sourced from PubChem (CID 19773079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).