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

C25H27NO2S — CID 71571262

IUPAC4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H27NO2S/c1-15-21(26-22(29-15)16-6-8-17(9-7-16)23(27)28)18-10-11-19-20(14-18)25(4,5)13-12-24(19,2)3/h6-11,14H,12-13H2,1-5H3,(H,27,28)
InChIKeyYRZNHBLQJUPPIB-UHFFFAOYSA-N
MW405.56 g/mol
LogP6.83
Rot. Bonds3

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

4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 71571262) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID71571262
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H27NO2S/c1-15-21(26-22(29-15)16-6-8-17(9-7-16)23(27)28)18-10-11-19-20(14-18)25(4,5)13-12-24(19,2)3/h6-11,14H,12-13H2,1-5H3,(H,27,28)
InChIKeyYRZNHBLQJUPPIB-UHFFFAOYSA-N
XLogP6.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid (CID 71571262) is 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid is Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is YRZNHBLQJUPPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-15-21(26-22(29-15)16-6-8-17(9-7-16)23(27)28)18-10-11-19-20(14-18)25(4,5)13-12-24(19,2)3/h6-11,14H,12-13H2,1-5H3,(H,27,28).
What are the key properties of 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid?
4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 405.56 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 71571262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).