2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C29H29NO5S — CID 44627941

IUPAC2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H29NO5S/c1-4-5-20-6-8-22(9-7-20)29-28(21-10-12-23(33-3)13-11-21)30-26(36-29)17-34-24-14-15-25(19(2)16-24)35-18-27(31)32/h6-16H,4-5,17-18H2,1-3H3,(H,31,32)
InChIKeyHTIRTHBEBBWNMZ-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.79
Rot. Bonds11

About 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44627941) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44627941
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Name2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H29NO5S/c1-4-5-20-6-8-22(9-7-20)29-28(21-10-12-23(33-3)13-11-21)30-26(36-29)17-34-24-14-15-25(19(2)16-24)35-18-27(31)32/h6-16H,4-5,17-18H2,1-3H3,(H,31,32)
InChIKeyHTIRTHBEBBWNMZ-UHFFFAOYSA-N
XLogP6.79
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44627941) is 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is HTIRTHBEBBWNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-4-5-20-6-8-22(9-7-20)29-28(21-10-12-23(33-3)13-11-21)30-26(36-29)17-34-24-14-15-25(19(2)16-24)35-18-27(31)32/h6-16H,4-5,17-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 503.62 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methoxyphenyl)-5-(4-propylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).