(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone

C25H21NO4S — CID 58477896

IUPAC(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H21NO4S/c1-28-21-13-19(14-22(29-2)24(21)30-15-17-9-5-3-6-10-17)23(27)20-16-31-25(26-20)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3
InChIKeyIKYKXYXXULRQHL-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.64
Rot. Bonds8

About (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone

(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 58477896) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID58477896
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C25H21NO4S/c1-28-21-13-19(14-22(29-2)24(21)30-15-17-9-5-3-6-10-17)23(27)20-16-31-25(26-20)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3
InChIKeyIKYKXYXXULRQHL-UHFFFAOYSA-N
XLogP5.64
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 58477896) is (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone is COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is IKYKXYXXULRQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-28-21-13-19(14-22(29-2)24(21)30-15-17-9-5-3-6-10-17)23(27)20-16-31-25(26-20)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3.
What are the key properties of (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 431.51 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 58477896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).