4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C27H29NO2S2 — CID 10298461

About 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 10298461) has the molecular formula C27H29NO2S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
• PubChem CID: 10298461
• Molecular Formula: C27H29NO2S2
• Molecular Weight: 463.67 g/mol
• Exact Mass: 463.16
• IUPAC Name: 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(CSc3nccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
• InChI: InChI=1S/C27H29NO2S2/c1-26(2)11-12-27(3,4)23-16-21(17-32-25-28-13-14-31-25)20(15-22(23)26)10-7-18-5-8-19(9-6-18)24(29)30/h5-10,13-16H,11-12,17H2,1-4H3,(H,29,30)/b10-7+
• InChIKey: IXHYMFJFKJDYMN-JXMROGBWSA-N
• XLogP: 7.65
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.67
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 10298461) is 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(CSc3nccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21.

What is the InChIKey of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The InChIKey is IXHYMFJFKJDYMN-JXMROGBWSA-N. The full InChI is InChI=1S/C27H29NO2S2/c1-26(2)11-12-27(3,4)23-16-21(17-32-25-28-13-14-31-25)20(15-22(23)26)10-7-18-5-8-19(9-6-18)24(29)30/h5-10,13-16H,11-12,17H2,1-4H3,(H,29,30)/b10-7+.

What are the key properties of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 463.67 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5,5,8,8-tetramethyl-3-(1,3-thiazol-2-ylsulfanylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 10298461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).