2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid

C33H33ClN2O6S2 — CID 67596615

IUPAC2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
SMILESCC(C)(C)c1cnc(C=Cc2cccc(C(=O)NC(Oc3ccc(CCCS(=O)(=O)c4ccc(Cl)cc4)cc3)C(=O)O)c2)s1
InChIInChI=1S/C33H33ClN2O6S2/c1-33(2,3)28-21-35-29(43-28)18-11-23-6-4-8-24(20-23)30(37)36-31(32(38)39)42-26-14-9-22(10-15-26)7-5-19-44(40,41)27-16-12-25(34)13-17-27/h4,6,8-18,20-21,31H,5,7,19H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyAMECIPGYJKDJJU-UHFFFAOYSA-N
MW653.22 g/mol
LogP6.89
Rot. Bonds12

About 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid

2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (PubChem CID 67596615) has the molecular formula C33H33ClN2O6S2 and a molecular weight of 653.22 g/mol. Its IUPAC name is 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
PubChem CID67596615
Molecular FormulaC33H33ClN2O6S2
Molecular Weight653.22 g/mol
Exact Mass652.15
IUPAC Name2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
SMILESCC(C)(C)c1cnc(C=Cc2cccc(C(=O)NC(Oc3ccc(CCCS(=O)(=O)c4ccc(Cl)cc4)cc3)C(=O)O)c2)s1
InChIInChI=1S/C33H33ClN2O6S2/c1-33(2,3)28-21-35-29(43-28)18-11-23-6-4-8-24(20-23)30(37)36-31(32(38)39)42-26-14-9-22(10-15-26)7-5-19-44(40,41)27-16-12-25(34)13-17-27/h4,6,8-18,20-21,31H,5,7,19H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyAMECIPGYJKDJJU-UHFFFAOYSA-N
XLogP6.89
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-2-[(3-methoxybenzoyl)amino]acetic acid;quinoline
CID 19801854
2-[[4-[2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 70102621
2-[[3-(1,3-benzothiazol-2-ylmethoxy)benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 19611581
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
CID 19611330
2-[2-[[3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
CID 139740924
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
CID 15434793
ethyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate
CID 15434776
N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide
CID 19611592
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
CID 19611454
2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
CID 19611396
2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
CID 67908028
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]benzamide
CID 19611460

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The IUPAC name of 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (CID 67596615) is 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is CC(C)(C)c1cnc(C=Cc2cccc(C(=O)NC(Oc3ccc(CCCS(=O)(=O)c4ccc(Cl)cc4)cc3)C(=O)O)c2)s1.
What is the InChIKey of 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
The InChIKey is AMECIPGYJKDJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O6S2/c1-33(2,3)28-21-35-29(43-28)18-11-23-6-4-8-24(20-23)30(37)36-31(32(38)39)42-26-14-9-22(10-15-26)7-5-19-44(40,41)27-16-12-25(34)13-17-27/h4,6,8-18,20-21,31H,5,7,19H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?
2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid has a molecular weight of 653.22 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-tert-butyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]-2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 67596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).