4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C22H26N2O6S2 — CID 162757030

IUPAC4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOCCOCCOCCOCc1nc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C22H26N2O6S2/c1-15-20(18-14-31-21(24-18)16-3-5-17(6-4-16)22(25)26)32-19(23-15)13-30-12-11-29-10-9-28-8-7-27-2/h3-6,14H,7-13H2,1-2H3,(H,25,26)
InChIKeyAHUSUYMMZPWLDS-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.14
Rot. Bonds14

About 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757030) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757030
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOCCOCCOCCOCc1nc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C22H26N2O6S2/c1-15-20(18-14-31-21(24-18)16-3-5-17(6-4-16)22(25)26)32-19(23-15)13-30-12-11-29-10-9-28-8-7-27-2/h3-6,14H,7-13H2,1-2H3,(H,25,26)
InChIKeyAHUSUYMMZPWLDS-UHFFFAOYSA-N
XLogP4.14
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US20230348450, Example 225
CID 162757012
2-[2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 71579916
US20230348450, Example 238
CID 162757071
US20230348450, Example 239
CID 162757049
US20230348450, Example 64
CID 162757109
US20230348450, Example 55
CID 162757265
US20230348450, Example 49
CID 169320209
4-(4-Methyl-1,3-thiazol-2-yl)benzoic acid
CID 28343040
US20230348450, Example 291
CID 63752081
US20230348450, Example 46
CID 162757223
US20230348450, Example 44
CID 162757296
2-(4-Methoxycarbonyl-phenyl)-thiazole-4-carboxylic acid ethyl ester
CID 10469519

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757030) is 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is COCCOCCOCCOCc1nc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is AHUSUYMMZPWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-15-20(18-14-31-21(24-18)16-3-5-17(6-4-16)22(25)26)32-19(23-15)13-30-12-11-29-10-9-28-8-7-27-2/h3-6,14H,7-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.14, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).