ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate

C25H22N2O5S — CID 155943000

IUPACethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate
SMILESCCOC(=O)Nc1sc(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc1-c1ccccc1
InChIInChI=1S/C25H22N2O5S/c1-3-30-24(28)18-12-10-16(11-13-18)19-14-15-20(32-19)22-26-21(17-8-6-5-7-9-17)23(33-22)27-25(29)31-4-2/h5-15H,3-4H2,1-2H3,(H,27,29)
InChIKeyGCPXKKRXEUITIX-UHFFFAOYSA-N
MW462.53 g/mol
LogP6.48
Rot. Bonds7

About ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate

ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate (PubChem CID 155943000) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate
PubChem CID155943000
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Nameethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate
SMILESCCOC(=O)Nc1sc(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc1-c1ccccc1
InChIInChI=1S/C25H22N2O5S/c1-3-30-24(28)18-12-10-16(11-13-18)19-14-15-20(32-19)22-26-21(17-8-6-5-7-9-17)23(33-22)27-25(29)31-4-2/h5-15H,3-4H2,1-2H3,(H,27,29)
InChIKeyGCPXKKRXEUITIX-UHFFFAOYSA-N
XLogP6.48
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate (CID 155943000) is ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate is CCOC(=O)Nc1sc(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate?
The InChIKey is GCPXKKRXEUITIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-3-30-24(28)18-12-10-16(11-13-18)19-14-15-20(32-19)22-26-21(17-8-6-5-7-9-17)23(33-22)27-25(29)31-4-2/h5-15H,3-4H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate?
ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate has a molecular weight of 462.53 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-(ethoxycarbonylamino)-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate is sourced from PubChem (CID 155943000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).