2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid

About 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid

2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid (PubChem CID 118948524) has the molecular formula C27H28Cl2FN3O9S2 and a molecular weight of 692.57 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name	2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
PubChem CID	118948524
Molecular Formula	C27H28Cl2FN3O9S2
Molecular Weight	692.57 g/mol
Exact Mass	691.06
IUPAC Name	2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
SMILES	CC(C)C(=O)OCCOC(=O)N(CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)CC(=O)O
InChI	InChI=1S/C27H28Cl2FN3O9S2/c1-16(2)25(36)40-9-10-41-27(37)33(15-24(34)35)8-3-4-17-12-18(28)5-6-21(17)42-22-14-20(30)23(13-19(22)29)44(38,39)32-26-31-7-11-43-26/h5-7,11-14,16H,3-4,8-10,15H2,1-2H3,(H,31,32)(H,34,35)
InChIKey	XSAPAIHDXUHPOS-UHFFFAOYSA-N
XLogP	5.84
TPSA	161.43 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid (CID 118948524) is 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid is CC(C)C(=O)OCCOC(=O)N(CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)CC(=O)O.

What is the InChIKey of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?

The InChIKey is XSAPAIHDXUHPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O9S2/c1-16(2)25(36)40-9-10-41-27(37)33(15-24(34)35)8-3-4-17-12-18(28)5-6-21(17)42-22-14-20(30)23(13-19(22)29)44(38,39)32-26-31-7-11-43-26/h5-7,11-14,16H,3-4,8-10,15H2,1-2H3,(H,31,32)(H,34,35).

What are the key properties of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?

2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid has a molecular weight of 692.57 g/mol, XLogP of 5.84, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid is sourced from PubChem (CID 118948524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).