ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

C19H14ClN3O4 — CID 108777341

IUPACethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1nc2ccccc2o1
InChIInChI=1S/C19H14ClN3O4/c1-2-25-18(24)15-16(11-7-9-12(20)10-8-11)23-27-17(15)22-19-21-13-5-3-4-6-14(13)26-19/h3-10H,2H2,1H3,(H,21,22)
InChIKeyJAVVDLLRHHJMCE-UHFFFAOYSA-N
MW383.79 g/mol
LogP5.06
Rot. Bonds5

About ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 108777341) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID108777341
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Nameethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1nc2ccccc2o1
InChIInChI=1S/C19H14ClN3O4/c1-2-25-18(24)15-16(11-7-9-12(20)10-8-11)23-27-17(15)22-19-21-13-5-3-4-6-14(13)26-19/h3-10H,2H2,1H3,(H,21,22)
InChIKeyJAVVDLLRHHJMCE-UHFFFAOYSA-N
XLogP5.06
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.79
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-[(3-methylquinoxalin-2-yl)amino]-1,2-oxazole-4-carboxylate
CID 108777358
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777355
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
ethyl 5-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765229
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 5-[[(E)-but-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765205
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
ethyl 5-[(3-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765237
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108765260

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (CID 108777341) is ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1nc2ccccc2o1.
What is the InChIKey of ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is JAVVDLLRHHJMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-2-25-18(24)15-16(11-7-9-12(20)10-8-11)23-27-17(15)22-19-21-13-5-3-4-6-14(13)26-19/h3-10H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 383.79 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).