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

C24H21ClF2N2O6S2 — CID 25260720

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

ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260720) has the molecular formula C24H21ClF2N2O6S2 and a molecular weight of 571.02 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 25260720
• Molecular Formula: C24H21ClF2N2O6S2
• Molecular Weight: 571.02 g/mol
• Exact Mass: 570.05
• IUPAC Name: ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)c(Cl)c2)n1
• InChI: InChI=1S/C24H21ClF2N2O6S2/c1-2-34-21(30)11-15-12-36-24(28-15)29-23(31)22(35-19-7-4-14(26)10-18(19)27)13-3-8-20(17(25)9-13)37(32,33)16-5-6-16/h3-4,7-10,12,16,22H,2,5-6,11H2,1H3,(H,28,29,31)
• InChIKey: RZWXUOYYDGGEHN-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-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260720) is ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)c(Cl)c2)n1.

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

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

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

ethyl 2-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-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-[2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).