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

C24H21ClF2N2O6S2 — CID 25260722

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

ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260722) has the molecular formula C24H21ClF2N2O6S2 and a molecular weight of 571.02 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 25260722
• Molecular Formula: C24H21ClF2N2O6S2
• Molecular Weight: 571.02 g/mol
• Exact Mass: 570.05
• IUPAC Name: ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)c(F)c2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
• InChI: InChI=1S/C24H21ClF2N2O6S2/c1-2-34-20(30)12-19-22(25)36-24(28-19)29-23(31)21(35-14-5-10-17(26)18(27)11-14)13-3-6-15(7-4-13)37(32,33)16-8-9-16/h3-7,10-11,16,21H,2,8-9,12H2,1H3,(H,28,29,31)
• InChIKey: CYXDOCSVWSRUOV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.02
LogP ≤ 5	4.88
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-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260722) is ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)c(F)c2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl.

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

The InChIKey is CYXDOCSVWSRUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O6S2/c1-2-34-20(30)12-19-22(25)36-24(28-19)29-23(31)21(35-14-5-10-17(26)18(27)11-14)13-3-6-15(7-4-13)37(32,33)16-8-9-16/h3-7,10-11,16,21H,2,8-9,12H2,1H3,(H,28,29,31).

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

ethyl 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 571.02 g/mol, XLogP of 4.88, 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-cyclopropylsulfonylphenyl)-2-(3,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).