1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone

C35H27ClFN5O4S — CID 123892434

About 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone

1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone (PubChem CID 123892434) has the molecular formula C35H27ClFN5O4S and a molecular weight of 668.15 g/mol. Its IUPAC name is 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone
• PubChem CID: 123892434
• Molecular Formula: C35H27ClFN5O4S
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.15
• IUPAC Name: 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone
• SMILES: Cc1cc(Oc2cncnc2)cc(C(=O)Cc2cc(F)ccn2)c1.Cc1csc(CC(=O)c2cc(Cl)cc(Oc3cccnc3)c2)n1
• InChI: InChI=1S/C18H14FN3O2.C17H13ClN2O2S/c1-12-4-13(18(23)8-15-7-14(19)2-3-22-15)6-16(5-12)24-17-9-20-11-21-10-17;1-11-10-23-17(20-11)8-16(21)12-5-13(18)7-15(6-12)22-14-3-2-4-19-9-14/h2-7,9-11H,8H2,1H3;2-7,9-10H,8H2,1H3
• InChIKey: ZMAWHXCXJNGYGL-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 117.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone?

The IUPAC name of 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone (CID 123892434) is 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone.

What is the SMILES notation for 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone?

The canonical SMILES for 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone is Cc1cc(Oc2cncnc2)cc(C(=O)Cc2cc(F)ccn2)c1.Cc1csc(CC(=O)c2cc(Cl)cc(Oc3cccnc3)c2)n1.

What is the InChIKey of 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone?

The InChIKey is ZMAWHXCXJNGYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2.C17H13ClN2O2S/c1-12-4-13(18(23)8-15-7-14(19)2-3-22-15)6-16(5-12)24-17-9-20-11-21-10-17;1-11-10-23-17(20-11)8-16(21)12-5-13(18)7-15(6-12)22-14-3-2-4-19-9-14/h2-7,9-11H,8H2,1H3;2-7,9-10H,8H2,1H3.

What are the key properties of 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone?

1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone has a molecular weight of 668.15 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-pyridin-3-yloxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-fluoro-2-pyridinyl)-1-(3-methyl-5-pyrimidin-5-yloxyphenyl)ethanone is sourced from PubChem (CID 123892434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).