2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene

C29H35NO6S — CID 143147332

IUPAC2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene
SMILESC=CC.CO/C(C)=C/C(C)c1sc(COc2ccc(OCC(=O)O)c(C)c2)nc1-c1cccc(OC)c1
InChIInChI=1S/C26H29NO6S.C3H6/c1-16-12-21(9-10-22(16)33-15-24(28)29)32-14-23-27-25(19-7-6-8-20(13-19)31-5)26(34-23)17(2)11-18(3)30-4;1-3-2/h6-13,17H,14-15H2,1-5H3,(H,28,29);3H,1H2,2H3/b18-11+;
InChIKeyWQSWXCIQLFBRFW-NWBUNABESA-N
MW525.67 g/mol
LogP7.02
Rot. Bonds11

About 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene

2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene (PubChem CID 143147332) has the molecular formula C29H35NO6S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene.

Molecular Properties

Compound Name2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene
PubChem CID143147332
Molecular FormulaC29H35NO6S
Molecular Weight525.67 g/mol
Exact Mass525.22
IUPAC Name2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene
SMILESC=CC.CO/C(C)=C/C(C)c1sc(COc2ccc(OCC(=O)O)c(C)c2)nc1-c1cccc(OC)c1
InChIInChI=1S/C26H29NO6S.C3H6/c1-16-12-21(9-10-22(16)33-15-24(28)29)32-14-23-27-25(19-7-6-8-20(13-19)31-5)26(34-23)17(2)11-18(3)30-4;1-3-2/h6-13,17H,14-15H2,1-5H3,(H,28,29);3H,1H2,2H3/b18-11+;
InChIKeyWQSWXCIQLFBRFW-NWBUNABESA-N
XLogP7.02
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956095
2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125
2-[4-[[4-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956043
2-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 25017057
2-[4-[[4-(3-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956102
2-[4-[[4-(4-methoxyphenyl)-5-naphthalen-1-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 44627944
2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[4-[[4-(3-chloro-4-methoxyphenyl)-5-(4-phenylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955975
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956141
2-[4-[[5-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955943
2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956085
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene?
The IUPAC name of 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene (CID 143147332) is 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene.
What is the SMILES notation for 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene?
The canonical SMILES for 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene is C=CC.CO/C(C)=C/C(C)c1sc(COc2ccc(OCC(=O)O)c(C)c2)nc1-c1cccc(OC)c1.
What is the InChIKey of 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene?
The InChIKey is WQSWXCIQLFBRFW-NWBUNABESA-N. The full InChI is InChI=1S/C26H29NO6S.C3H6/c1-16-12-21(9-10-22(16)33-15-24(28)29)32-14-23-27-25(19-7-6-8-20(13-19)31-5)26(34-23)17(2)11-18(3)30-4;1-3-2/h6-13,17H,14-15H2,1-5H3,(H,28,29);3H,1H2,2H3/b18-11+;.
What are the key properties of 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene?
2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene has a molecular weight of 525.67 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(E)-4-methoxypent-3-en-2-yl]-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid;prop-1-ene is sourced from PubChem (CID 143147332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).