ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate

C26H23N3O3S — CID 2420878

IUPACethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1sc(-c2cccnc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C26H23N3O3S/c1-3-32-26(31)20-8-4-5-9-21(20)28-23(30)15-22-24(18-12-10-17(2)11-13-18)29-25(33-22)19-7-6-14-27-16-19/h4-14,16H,3,15H2,1-2H3,(H,28,30)
InChIKeyHZVMOPOKKMYGHM-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.54
Rot. Bonds7

About ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 2420878) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
PubChem CID2420878
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Nameethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1sc(-c2cccnc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C26H23N3O3S/c1-3-32-26(31)20-8-4-5-9-21(20)28-23(30)15-22-24(18-12-10-17(2)11-13-18)29-25(33-22)19-7-6-14-27-16-19/h4-14,16H,3,15H2,1-2H3,(H,28,30)
InChIKeyHZVMOPOKKMYGHM-UHFFFAOYSA-N
XLogP5.54
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methylphenyl)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)acetamide
CID 110329096
N-(2-ethoxyphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26736248
ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
2-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)acetic acid
CID 82069424
ethyl 2-[[2-(2-aminophenyl)acetyl]amino]benzoate
CID 28712736
ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561045
ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18577118
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172378
methyl 2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110424060
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 121116875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 2420878) is ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cc1sc(-c2cccnc2)nc1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The InChIKey is HZVMOPOKKMYGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-3-32-26(31)20-8-4-5-9-21(20)28-23(30)15-22-24(18-12-10-17(2)11-13-18)29-25(33-22)19-7-6-14-27-16-19/h4-14,16H,3,15H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate has a molecular weight of 457.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).