ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate

C18H16N2O2S — CID 71463181

IUPACethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(-c3csc(N)n3)c2)c1
InChIInChI=1S/C18H16N2O2S/c1-2-22-17(21)15-8-4-6-13(10-15)12-5-3-7-14(9-12)16-11-23-18(19)20-16/h3-11H,2H2,1H3,(H2,19,20)
InChIKeyVMMXATBFSBFDEU-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.24
Rot. Bonds4

About ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate

ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate (PubChem CID 71463181) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
PubChem CID71463181
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Nameethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(-c3csc(N)n3)c2)c1
InChIInChI=1S/C18H16N2O2S/c1-2-22-17(21)15-8-4-6-13(10-15)12-5-3-7-14(9-12)16-11-23-18(19)20-16/h3-11H,2H2,1H3,(H2,19,20)
InChIKeyVMMXATBFSBFDEU-UHFFFAOYSA-N
XLogP4.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
CID 73239
4-(2-Amino-1,3-thiazol-4-yl)benzoic acid
CID 613179
3-{[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino}-2-benzofuran-1(3H)-one
CID 6710578
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
CID 3693619
Ethyl 4-phenyl-2-(phenylamino)thiazole-5-carboxylate
CID 10853437
Methyl 4-(2-aminothiazol-4-yl)benzoate
CID 2060012
methyl 4-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzoate
CID 5331231
(E)-methyl 4-((2-(4-(p-tolyl)thiazol-2-yl)hydrazono)methyl)benzoate
CID 5339403
Ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2764233
Methyl 2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 58033027
Methyl 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzoate
CID 148026812
Methyl 4-(2-(5,6-dihydro-1,4-dioxine-2-carboxamido)thiazol-4-yl)benzoate
CID 4103238

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The IUPAC name of ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate (CID 71463181) is ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(-c3csc(N)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
The InChIKey is VMMXATBFSBFDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-22-17(21)15-8-4-6-13(10-15)12-5-3-7-14(9-12)16-11-23-18(19)20-16/h3-11H,2H2,1H3,(H2,19,20).
What are the key properties of ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate?
ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate has a molecular weight of 324.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate is sourced from PubChem (CID 71463181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).