methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate

C23H23NO3S — CID 137426881

IUPACmethyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CC(C=O)CCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H23NO3S/c1-27-23(26)21-16-28-22(24-21)14-18(15-25)7-5-6-17-10-12-20(13-11-17)19-8-3-2-4-9-19/h2-4,8-13,15-16,18H,5-7,14H2,1H3
InChIKeyCUSOFRSLGLLTLM-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.98
Rot. Bonds9

About methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 137426881) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate
PubChem CID137426881
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CC(C=O)CCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H23NO3S/c1-27-23(26)21-16-28-22(24-21)14-18(15-25)7-5-6-17-10-12-20(13-11-17)19-8-3-2-4-9-19/h2-4,8-13,15-16,18H,5-7,14H2,1H3
InChIKeyCUSOFRSLGLLTLM-UHFFFAOYSA-N
XLogP4.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66380535
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143200033
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7328603
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
methyl 5-(4-butylphenyl)-1,2-oxazole-3-carboxylate
CID 154791681
methyl 2-[[naphthalene-1-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766734

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate (CID 137426881) is methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CC(C=O)CCCc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CUSOFRSLGLLTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-27-23(26)21-16-28-22(24-21)14-18(15-25)7-5-6-17-10-12-20(13-11-17)19-8-3-2-4-9-19/h2-4,8-13,15-16,18H,5-7,14H2,1H3.
What are the key properties of methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137426881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).