methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate

C23H23NO3S — CID 51041858

IUPACmethyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H23NO3S/c1-27-22(26)15-20-16-28-23(24-20)21(25)10-6-5-7-17-11-13-19(14-12-17)18-8-3-2-4-9-18/h2-4,8-9,11-14,16H,5-7,10,15H2,1H3
InChIKeyGVDWKAYDNIKONQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.12
Rot. Bonds9

About methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate (PubChem CID 51041858) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate
PubChem CID51041858
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H23NO3S/c1-27-22(26)15-20-16-28-23(24-20)21(25)10-6-5-7-17-11-13-19(14-12-17)18-8-3-2-4-9-18/h2-4,8-9,11-14,16H,5-7,10,15H2,1H3
InChIKeyGVDWKAYDNIKONQ-UHFFFAOYSA-N
XLogP5.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid
CID 118604051
2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid
CID 51041859
methyl 2-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80574916
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 2-[2-[3-(4-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 38987123
methyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913070
methyl 2-[2-[2-(4-methoxyphenyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 78915824
methyl 2-[2-(benzylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624515
methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate
CID 24949077
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
methyl 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 106847709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate (CID 51041858) is methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GVDWKAYDNIKONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-27-22(26)15-20-16-28-23(24-20)21(25)10-6-5-7-17-11-13-19(14-12-17)18-8-3-2-4-9-18/h2-4,8-9,11-14,16H,5-7,10,15H2,1H3.
What are the key properties of methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 393.51 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 51041858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).