2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane

C30H33NO4S — CID 143460149

About 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane

2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane (PubChem CID 143460149) has the molecular formula C30H33NO4S and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane
• PubChem CID: 143460149
• Molecular Formula: C30H33NO4S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane
• SMILES: CC.Cc1cc(OCc2nc(-c3ccc(C4=CCCC=C4)cc3)cs2)c(C2CC2)cc1OCC(=O)O
• InChI: InChI=1S/C28H27NO4S.C2H6/c1-18-13-26(23(21-9-10-21)14-25(18)33-16-28(30)31)32-15-27-29-24(17-34-27)22-11-7-20(8-12-22)19-5-3-2-4-6-19;1-2/h3,5-8,11-14,17,21H,2,4,9-10,15-16H2,1H3,(H,30,31);1-2H3
• InChIKey: XYGOEBIHEDPYGD-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane?

The IUPAC name of 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane (CID 143460149) is 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane.

What is the SMILES notation for 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane?

The canonical SMILES for 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane is CC.Cc1cc(OCc2nc(-c3ccc(C4=CCCC=C4)cc3)cs2)c(C2CC2)cc1OCC(=O)O.

What is the InChIKey of 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane?

The InChIKey is XYGOEBIHEDPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S.C2H6/c1-18-13-26(23(21-9-10-21)14-25(18)33-16-28(30)31)32-15-27-29-24(17-34-27)22-11-7-20(8-12-22)19-5-3-2-4-6-19;1-2/h3,5-8,11-14,17,21H,2,4,9-10,15-16H2,1H3,(H,30,31);1-2H3.

What are the key properties of 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane?

2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane has a molecular weight of 503.66 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]-5-cyclopropyl-2-methylphenoxy]acetic acid;ethane is sourced from PubChem (CID 143460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).