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

C28H31NO2S — CID 10160814

IUPAC4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCc3nccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H31NO2S/c1-27(2)13-14-28(3,4)24-18-22(11-12-25-29-15-16-32-25)21(17-23(24)27)10-7-19-5-8-20(9-6-19)26(30)31/h5-10,15-18H,11-14H2,1-4H3,(H,30,31)/b10-7+
InChIKeyYJHULKDOHHJHCL-JXMROGBWSA-N
MW445.63 g/mol
LogP7.15
Rot. Bonds6

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

4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 10160814) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID10160814
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Name4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCc3nccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H31NO2S/c1-27(2)13-14-28(3,4)24-18-22(11-12-25-29-15-16-32-25)21(17-23(24)27)10-7-19-5-8-20(9-6-19)26(30)31/h5-10,15-18H,11-14H2,1-4H3,(H,30,31)/b10-7+
InChIKeyYJHULKDOHHJHCL-JXMROGBWSA-N
XLogP7.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 23685134
Sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 23685136
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-(thiazol-2-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764103
4-[2-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-5-yl]benzoic acid
CID 44275469
4-[(1,3-Thiazol-2-yl)methyl]benzoic acid
CID 79015754
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 4-phenylbenzoate
CID 44141915
4-[4-[[3-Cyclohexyl-1-(1,3-thiazol-2-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
CID 11959811
6-(5-Thiazolylmethyl)-5,6,7,8-tetrahydro-2-naphthalenecarboxylic acid
CID 13882821
5-[2-(1,3-Thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 13882823
2'-Fluoro-4'-methyl-5-thiazol-5-yl-biphenyl-3-carboxylic acid
CID 59432583
3-(2-Fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid
CID 66678227
4-[[5-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
CID 66939658

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 10160814) is 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(CCc3nccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is YJHULKDOHHJHCL-JXMROGBWSA-N. The full InChI is InChI=1S/C28H31NO2S/c1-27(2)13-14-28(3,4)24-18-22(11-12-25-29-15-16-32-25)21(17-23(24)27)10-7-19-5-8-20(9-6-19)26(30)31/h5-10,15-18H,11-14H2,1-4H3,(H,30,31)/b10-7+.
What are the key properties of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 445.63 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,3-thiazol-2-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 10160814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).