ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate

C19H25N3O4S — CID 14076218

IUPACethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNCC(O)c2sc(NC(C)=O)nc2C)cc1
InChIInChI=1S/C19H25N3O4S/c1-4-26-18(25)15-7-5-14(6-8-15)9-10-20-11-16(24)17-12(2)21-19(27-17)22-13(3)23/h5-8,16,20,24H,4,9-11H2,1-3H3,(H,21,22,23)
InChIKeyCQCRZYBCGBOPKZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.45
Rot. Bonds9

About ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate

ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate (PubChem CID 14076218) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate
PubChem CID14076218
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNCC(O)c2sc(NC(C)=O)nc2C)cc1
InChIInChI=1S/C19H25N3O4S/c1-4-26-18(25)15-7-5-14(6-8-15)9-10-20-11-16(24)17-12(2)21-19(27-17)22-13(3)23/h5-8,16,20,24H,4,9-11H2,1-3H3,(H,21,22,23)
InChIKeyCQCRZYBCGBOPKZ-UHFFFAOYSA-N
XLogP2.45
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate (CID 14076218) is ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate is CCOC(=O)c1ccc(CCNCC(O)c2sc(NC(C)=O)nc2C)cc1.
What is the InChIKey of ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate?
The InChIKey is CQCRZYBCGBOPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-26-18(25)15-7-5-14(6-8-15)9-10-20-11-16(24)17-12(2)21-19(27-17)22-13(3)23/h5-8,16,20,24H,4,9-11H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate?
ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate has a molecular weight of 391.49 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate is sourced from PubChem (CID 14076218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).