(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid

C26H27NO4S2 — CID 54585681

IUPAC(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1/C=C/C(=O)O
InChIInChI=1S/C26H27NO4S2/c1-19-24(15-16-25(29)30)33-26(27-19)23(28)18-31-21-11-13-22(14-12-21)32-17-7-3-6-10-20-8-4-2-5-9-20/h2,4-5,8-9,11-16H,3,6-7,10,17-18H2,1H3,(H,29,30)/b16-15+
InChIKeyUGMZVMCHNLMJFR-FOCLMDBBSA-N
MW481.64 g/mol
LogP6.32
Rot. Bonds13

About (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54585681) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54585681
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1/C=C/C(=O)O
InChIInChI=1S/C26H27NO4S2/c1-19-24(15-16-25(29)30)33-26(27-19)23(28)18-31-21-11-13-22(14-12-21)32-17-7-3-6-10-20-8-4-2-5-9-20/h2,4-5,8-9,11-16H,3,6-7,10,17-18H2,1H3,(H,29,30)/b16-15+
InChIKeyUGMZVMCHNLMJFR-FOCLMDBBSA-N
XLogP6.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

CID 9848725
CID 9848725
CID 9868629
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CID 9911882
CID 9911882
CID 53233908
CID 53233908
CID 54014178
CID 54014178
CID 54202747
CID 54202747
CID 54289283
CID 54289283
CID 54392334
CID 54392334
CID 118712624
CID 118712624
CID 145965467
CID 145965467
CID 54584751
CID 54584751
CID 53233909
CID 53233909

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54585681) is (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UGMZVMCHNLMJFR-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-19-24(15-16-25(29)30)33-26(27-19)23(28)18-31-21-11-13-22(14-12-21)32-17-7-3-6-10-20-8-4-2-5-9-20/h2,4-5,8-9,11-16H,3,6-7,10,17-18H2,1H3,(H,29,30)/b16-15+.
What are the key properties of (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 481.64 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-2-[2-[4-(5-phenylpentylsulfanyl)phenoxy]acetyl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54585681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).