ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

C28H30N2O8S2 — CID 86669551

IUPACethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H30N2O8S2/c1-2-36-27(32)19-4-3-5-21(16-19)37-24-17-29-28(39-24)30-26(31)25(38-20-12-14-35-15-13-20)18-6-8-22(9-7-18)40(33,34)23-10-11-23/h3-9,16-17,20,23,25H,2,10-15H2,1H3,(H,29,30,31)
InChIKeyKEQZCFPPVXWESH-UHFFFAOYSA-N
MW586.69 g/mol
LogP4.92
Rot. Bonds11

About ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 86669551) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID86669551
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Nameethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H30N2O8S2/c1-2-36-27(32)19-4-3-5-21(16-19)37-24-17-29-28(39-24)30-26(31)25(38-20-12-14-35-15-13-20)18-6-8-22(9-7-18)40(33,34)23-10-11-23/h3-9,16-17,20,23,25H,2,10-15H2,1H3,(H,29,30,31)
InChIKeyKEQZCFPPVXWESH-UHFFFAOYSA-N
XLogP4.92
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 86669551) is ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is CCOC(=O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is KEQZCFPPVXWESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-2-36-27(32)19-4-3-5-21(16-19)37-24-17-29-28(39-24)30-26(31)25(38-20-12-14-35-15-13-20)18-6-8-22(9-7-18)40(33,34)23-10-11-23/h3-9,16-17,20,23,25H,2,10-15H2,1H3,(H,29,30,31).
What are the key properties of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 586.69 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 86669551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).