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

C32H32Cl2N2O7S2 — CID 54418544

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

2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (PubChem CID 54418544) has the molecular formula C32H32Cl2N2O7S2 and a molecular weight of 691.66 g/mol. Its IUPAC name is 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
• PubChem CID: 54418544
• Molecular Formula: C32H32Cl2N2O7S2
• Molecular Weight: 691.66 g/mol
• Exact Mass: 690.10
• IUPAC Name: 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid
• SMILES: CC(C)(C)c1csc(COc2cc(Cl)cc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccc(Cl)cc4)ccc3OCC(=O)O)c2)n1
• InChI: InChI=1S/C32H32Cl2N2O7S2/c1-32(2,3)28-19-44-29(36-28)17-42-24-15-21(14-23(34)16-24)31(39)35-26-13-20(6-11-27(26)43-18-30(37)38)5-4-12-45(40,41)25-9-7-22(33)8-10-25/h6-11,13-16,19H,4-5,12,17-18H2,1-3H3,(H,35,39)(H,37,38)
• InChIKey: VZDSVDJBHGFYLH-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid (CID 54418544) is 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is CC(C)(C)c1csc(COc2cc(Cl)cc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccc(Cl)cc4)ccc3OCC(=O)O)c2)n1.

What is the InChIKey of 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

The InChIKey is VZDSVDJBHGFYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O7S2/c1-32(2,3)28-19-44-29(36-28)17-42-24-15-21(14-23(34)16-24)31(39)35-26-13-20(6-11-27(26)43-18-30(37)38)5-4-12-45(40,41)25-9-7-22(33)8-10-25/h6-11,13-16,19H,4-5,12,17-18H2,1-3H3,(H,35,39)(H,37,38).

What are the key properties of 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid?

2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid has a molecular weight of 691.66 g/mol, XLogP of 7.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-chlorobenzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetic acid is sourced from PubChem (CID 54418544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).