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

C27H25NO5S2 — CID 44626691

IUPAC2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25NO5S2/c1-17-14-22(12-13-23(17)33-15-25(29)30)34-16-24-28-26(18-4-8-20(31-2)9-5-18)27(35-24)19-6-10-21(32-3)11-7-19/h4-14H,15-16H2,1-3H3,(H,29,30)
InChIKeyMFHVRCZFXZJHFV-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.56
Rot. Bonds10

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

2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 44626691) has the molecular formula C27H25NO5S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID44626691
Molecular FormulaC27H25NO5S2
Molecular Weight507.63 g/mol
Exact Mass507.12
IUPAC Name2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25NO5S2/c1-17-14-22(12-13-23(17)33-15-25(29)30)34-16-24-28-26(18-4-8-20(31-2)9-5-18)27(35-24)19-6-10-21(32-3)11-7-19/h4-14H,15-16H2,1-3H3,(H,29,30)
InChIKeyMFHVRCZFXZJHFV-UHFFFAOYSA-N
XLogP6.56
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 44626691) is 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is MFHVRCZFXZJHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S2/c1-17-14-22(12-13-23(17)33-15-25(29)30)34-16-24-28-26(18-4-8-20(31-2)9-5-18)27(35-24)19-6-10-21(32-3)11-7-19/h4-14H,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 507.63 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44626691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).