4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid

C31H33NO4S — CID 58655576

IUPAC4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(COc4ccc(C(=O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C31H33NO4S/c1-3-5-23(6-4-2)24-9-7-22(8-10-24)19-35-27-15-11-25(12-16-27)29-21-37-30(32-29)20-36-28-17-13-26(14-18-28)31(33)34/h7-18,21,23H,3-6,19-20H2,1-2H3,(H,33,34)
InChIKeyVSCZUEYLDNFEJU-UHFFFAOYSA-N
MW515.68 g/mol
LogP8.35
Rot. Bonds13

About 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid

4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid (PubChem CID 58655576) has the molecular formula C31H33NO4S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
PubChem CID58655576
Molecular FormulaC31H33NO4S
Molecular Weight515.68 g/mol
Exact Mass515.21
IUPAC Name4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(COc4ccc(C(=O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C31H33NO4S/c1-3-5-23(6-4-2)24-9-7-22(8-10-24)19-35-27-15-11-25(12-16-27)29-21-37-30(32-29)20-36-28-17-13-26(14-18-28)31(33)34/h7-18,21,23H,3-6,19-20H2,1-2H3,(H,33,34)
InChIKeyVSCZUEYLDNFEJU-UHFFFAOYSA-N
XLogP8.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 58655815
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
CID 161324765
2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
CID 91106381
4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655689
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983584
ethyl 4-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856582
4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 23080457

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid (CID 58655576) is 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid is CCCC(CCC)c1ccc(COc2ccc(-c3csc(COc4ccc(C(=O)O)cc4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
The InChIKey is VSCZUEYLDNFEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4S/c1-3-5-23(6-4-2)24-9-7-22(8-10-24)19-35-27-15-11-25(12-16-27)29-21-37-30(32-29)20-36-28-17-13-26(14-18-28)31(33)34/h7-18,21,23H,3-6,19-20H2,1-2H3,(H,33,34).
What are the key properties of 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid has a molecular weight of 515.68 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 58655576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).