ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate

C26H25ClF2N2O6S2 — CID 25260719

About ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260719) has the molecular formula C26H25ClF2N2O6S2 and a molecular weight of 599.08 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 25260719
• Molecular Formula: C26H25ClF2N2O6S2
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.08
• IUPAC Name: ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCC3)cc2)sc1Cl
• InChI: InChI=1S/C26H25ClF2N2O6S2/c1-2-36-22(32)14-20-24(27)38-26(30-20)31-25(33)23(37-21-12-9-16(28)13-19(21)29)15-7-10-18(11-8-15)39(34,35)17-5-3-4-6-17/h7-13,17,23H,2-6,14H2,1H3,(H,30,31,33)
• InChIKey: BZUXSCSEGXUWPA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260719) is ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCC3)cc2)sc1Cl.

What is the InChIKey of ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is BZUXSCSEGXUWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O6S2/c1-2-36-22(32)14-20-24(27)38-26(30-20)31-25(33)23(37-21-12-9-16(28)13-19(21)29)15-7-10-18(11-8-15)39(34,35)17-5-3-4-6-17/h7-13,17,23H,2-6,14H2,1H3,(H,30,31,33).

What are the key properties of ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 599.08 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-chloro-2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).