ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

C27H28N2O8S2 — CID 88861633

IUPACethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C27H28N2O8S2/c1-2-35-26(31)18-4-3-5-19(14-18)36-23-15-28-27(38-23)29-25(30)24(37-20-12-13-34-16-20)17-6-8-21(9-7-17)39(32,33)22-10-11-22/h3-9,14-15,20,22,24H,2,10-13,16H2,1H3,(H,28,29,30)/t20-,24?/m0/s1
InChIKeyQIVZRQDRMPFXCD-QHELBMECSA-N
MW572.66 g/mol
LogP4.53
Rot. Bonds11

About ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 88861633) has the molecular formula C27H28N2O8S2 and a molecular weight of 572.66 g/mol. Its IUPAC name is ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID88861633
Molecular FormulaC27H28N2O8S2
Molecular Weight572.66 g/mol
Exact Mass572.13
IUPAC Nameethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C27H28N2O8S2/c1-2-35-26(31)18-4-3-5-19(14-18)36-23-15-28-27(38-23)29-25(30)24(37-20-12-13-34-16-20)17-6-8-21(9-7-17)39(32,33)22-10-11-22/h3-9,14-15,20,22,24H,2,10-13,16H2,1H3,(H,28,29,30)/t20-,24?/m0/s1
InChIKeyQIVZRQDRMPFXCD-QHELBMECSA-N
XLogP4.53
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]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

Related Compounds

2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
CID 88861785
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
CID 56846850
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 87075967

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 88861633) is ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is CCOC(=O)c1cccc(Oc2cnc(NC(=O)C(O[C@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is QIVZRQDRMPFXCD-QHELBMECSA-N. The full InChI is InChI=1S/C27H28N2O8S2/c1-2-35-26(31)18-4-3-5-19(14-18)36-23-15-28-27(38-23)29-25(30)24(37-20-12-13-34-16-20)17-6-8-21(9-7-17)39(32,33)22-10-11-22/h3-9,14-15,20,22,24H,2,10-13,16H2,1H3,(H,28,29,30)/t20-,24?/m0/s1.
What are the key properties of ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 572.66 g/mol, XLogP of 4.53, 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-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 88861633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).