2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C21H23NO3S — CID 20984783

IUPAC2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCOc1ccc2ccccc2c1-c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C21H23NO3S/c1-3-4-5-8-13-25-17-12-11-15-9-6-7-10-16(15)18(17)20-22-14(2)19(26-20)21(23)24/h6-7,9-12H,3-5,8,13H2,1-2H3,(H,23,24)
InChIKeySTPIFVSCMBAFKP-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.93
Rot. Bonds8

About 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20984783) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID20984783
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCOc1ccc2ccccc2c1-c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C21H23NO3S/c1-3-4-5-8-13-25-17-12-11-15-9-6-7-10-16(15)18(17)20-22-14(2)19(26-20)21(23)24/h6-7,9-12H,3-5,8,13H2,1-2H3,(H,23,24)
InChIKeySTPIFVSCMBAFKP-UHFFFAOYSA-N
XLogP5.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980416
4-methyl-2-[2-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-1,3-thiazole-5-carboxylic acid
CID 22682033
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
2-(2-butoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
CID 7139746
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate
CID 10578462
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22681892
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 20984783) is 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCCCOc1ccc2ccccc2c1-c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is STPIFVSCMBAFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-3-4-5-8-13-25-17-12-11-15-9-6-7-10-16(15)18(17)20-22-14(2)19(26-20)21(23)24/h6-7,9-12H,3-5,8,13H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 369.49 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20984783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).