methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

C30H26F2N2O8S2 — CID 56592787

IUPACmethyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C30H26F2N2O8S2/c1-39-29(36)19-2-7-21(8-3-19)41-26-17-33-30(43-26)34-28(35)27(42-25-11-6-20(31)16-24(25)32)18-4-9-22(10-5-18)44(37,38)23-12-14-40-15-13-23/h2-11,16-17,23,27H,12-15H2,1H3,(H,33,34,35)
InChIKeyACDASDVOLIVSJW-UHFFFAOYSA-N
MW644.67 g/mol
LogP5.71
Rot. Bonds10

About methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 56592787) has the molecular formula C30H26F2N2O8S2 and a molecular weight of 644.67 g/mol. Its IUPAC name is methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID56592787
Molecular FormulaC30H26F2N2O8S2
Molecular Weight644.67 g/mol
Exact Mass644.11
IUPAC Namemethyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C30H26F2N2O8S2/c1-39-29(36)19-2-7-21(8-3-19)41-26-17-33-30(43-26)34-28(35)27(42-25-11-6-20(31)16-24(25)32)18-4-9-22(10-5-18)44(37,38)23-12-14-40-15-13-23/h2-11,16-17,23,27H,12-15H2,1H3,(H,33,34,35)
InChIKeyACDASDVOLIVSJW-UHFFFAOYSA-N
XLogP5.71
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 87075967
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837
2-(2,4-difluorophenoxy)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 87572242
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
4-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]benzoic acid
CID 87571173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 56592787) is methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is COC(=O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CCOCC4)cc3)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is ACDASDVOLIVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O8S2/c1-39-29(36)19-2-7-21(8-3-19)41-26-17-33-30(43-26)34-28(35)27(42-25-11-6-20(31)16-24(25)32)18-4-9-22(10-5-18)44(37,38)23-12-14-40-15-13-23/h2-11,16-17,23,27H,12-15H2,1H3,(H,33,34,35).
What are the key properties of methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 644.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 56592787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).