2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C22H23NO3S2 — CID 143570784

IUPAC2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2ccc(OCCc3csc(SC(C)(C)C(=O)O)n3)cc2)cc1
InChIInChI=1S/C22H23NO3S2/c1-15-4-6-16(7-5-15)17-8-10-19(11-9-17)26-13-12-18-14-27-21(23-18)28-22(2,3)20(24)25/h4-11,14H,12-13H2,1-3H3,(H,24,25)
InChIKeyRUTNMGMGROVOPN-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.70
Rot. Bonds8

About 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 143570784) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID143570784
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2ccc(OCCc3csc(SC(C)(C)C(=O)O)n3)cc2)cc1
InChIInChI=1S/C22H23NO3S2/c1-15-4-6-16(7-5-15)17-8-10-19(11-9-17)26-13-12-18-14-27-21(23-18)28-22(2,3)20(24)25/h4-11,14H,12-13H2,1-3H3,(H,24,25)
InChIKeyRUTNMGMGROVOPN-UHFFFAOYSA-N
XLogP5.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 143570784) is 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(-c2ccc(OCCc3csc(SC(C)(C)C(=O)O)n3)cc2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is RUTNMGMGROVOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-15-4-6-16(7-5-15)17-8-10-19(11-9-17)26-13-12-18-14-27-21(23-18)28-22(2,3)20(24)25/h4-11,14H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 413.56 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 143570784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).