4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane

C26H31NO3S — CID 143789539

IUPAC4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane
SMILESC.CC(C)(C)C=CC(C)(c1ccc(OCc2nccs2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27NO3S.CH4/c1-24(2,3)13-14-25(4,19-7-5-18(6-8-19)23(27)28)20-9-11-21(12-10-20)29-17-22-26-15-16-30-22;/h5-16H,17H2,1-4H3,(H,27,28);1H4
InChIKeyCVTXAEIFZOPRNG-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.96
Rot. Bonds7

About 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane

4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane (PubChem CID 143789539) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane.

Molecular Properties

Compound Name4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane
PubChem CID143789539
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane
SMILESC.CC(C)(C)C=CC(C)(c1ccc(OCc2nccs2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27NO3S.CH4/c1-24(2,3)13-14-25(4,19-7-5-18(6-8-19)23(27)28)20-9-11-21(12-10-20)29-17-22-26-15-16-30-22;/h5-16H,17H2,1-4H3,(H,27,28);1H4
InChIKeyCVTXAEIFZOPRNG-UHFFFAOYSA-N
XLogP6.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane?
The IUPAC name of 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane (CID 143789539) is 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane.
What is the SMILES notation for 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane?
The canonical SMILES for 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane is C.CC(C)(C)C=CC(C)(c1ccc(OCc2nccs2)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane?
The InChIKey is CVTXAEIFZOPRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S.CH4/c1-24(2,3)13-14-25(4,19-7-5-18(6-8-19)23(27)28)20-9-11-21(12-10-20)29-17-22-26-15-16-30-22;/h5-16H,17H2,1-4H3,(H,27,28);1H4.
What are the key properties of 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane?
4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane has a molecular weight of 437.61 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane is sourced from PubChem (CID 143789539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).