butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C25H28N2O3S2 — CID 16839746

IUPACbutyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C25H28N2O3S2/c1-4-5-12-30-24(29)19-8-10-21(11-9-19)26-23(28)14-22-16-32-25(27-22)31-15-20-13-17(2)6-7-18(20)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,26,28)
InChIKeyBBBVSNBQYCIIQB-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.19
Rot. Bonds10

About butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 16839746) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID16839746
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC Namebutyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C25H28N2O3S2/c1-4-5-12-30-24(29)19-8-10-21(11-9-19)26-23(28)14-22-16-32-25(27-22)31-15-20-13-17(2)6-7-18(20)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,26,28)
InChIKeyBBBVSNBQYCIIQB-UHFFFAOYSA-N
XLogP6.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 16900430
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 16839747
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 45497705
butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16883796
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900442
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 16900397
N-(3,4-dimethylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899482
methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16899737
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46683789

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 16839746) is butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3cc(C)ccc3C)n2)cc1.
What is the InChIKey of butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is BBBVSNBQYCIIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-4-5-12-30-24(29)19-8-10-21(11-9-19)26-23(28)14-22-16-32-25(27-22)31-15-20-13-17(2)6-7-18(20)3/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,26,28).
What are the key properties of butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 468.64 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16839746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).