4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

C27H20ClFN2O7S2 — CID 87075837

IUPAC4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)c(Cl)c3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C27H20ClFN2O7S2/c28-21-13-18(7-12-22(21)29)38-24(15-3-8-19(9-4-15)40(35,36)20-10-11-20)25(32)31-27-30-14-23(39-27)37-17-5-1-16(2-6-17)26(33)34/h1-9,12-14,20,24H,10-11H2,(H,33,34)(H,30,31,32)
InChIKeyXWOQXAOVUAYSMZ-UHFFFAOYSA-N
MW603.05 g/mol
LogP6.12
Rot. Bonds10

About 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 87075837) has the molecular formula C27H20ClFN2O7S2 and a molecular weight of 603.05 g/mol. Its IUPAC name is 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID87075837
Molecular FormulaC27H20ClFN2O7S2
Molecular Weight603.05 g/mol
Exact Mass602.04
IUPAC Name4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)c(Cl)c3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C27H20ClFN2O7S2/c28-21-13-18(7-12-22(21)29)38-24(15-3-8-19(9-4-15)40(35,36)20-10-11-20)25(32)31-27-30-14-23(39-27)37-17-5-1-16(2-6-17)26(33)34/h1-9,12-14,20,24H,10-11H2,(H,33,34)(H,30,31,32)
InChIKeyXWOQXAOVUAYSMZ-UHFFFAOYSA-N
XLogP6.12
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.05
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
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-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 56592787
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
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
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
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 87075837) is 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)c(Cl)c3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1.
What is the InChIKey of 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is XWOQXAOVUAYSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O7S2/c28-21-13-18(7-12-22(21)29)38-24(15-3-8-19(9-4-15)40(35,36)20-10-11-20)25(32)31-27-30-14-23(39-27)37-17-5-1-16(2-6-17)26(33)34/h1-9,12-14,20,24H,10-11H2,(H,33,34)(H,30,31,32).
What are the key properties of 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 603.05 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 87075837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).