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

C24H20Cl2F2N2O6S2 — CID 25260718

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

ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260718) has the molecular formula C24H20Cl2F2N2O6S2 and a molecular weight of 605.47 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 25260718
• Molecular Formula: C24H20Cl2F2N2O6S2
• Molecular Weight: 605.47 g/mol
• Exact Mass: 604.01
• IUPAC Name: ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-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)C3CC3)c(Cl)c2)sc1Cl
• InChI: InChI=1S/C24H20Cl2F2N2O6S2/c1-2-35-20(31)11-17-22(26)37-24(29-17)30-23(32)21(36-18-7-4-13(27)10-16(18)28)12-3-8-19(15(25)9-12)38(33,34)14-5-6-14/h3-4,7-10,14,21H,2,5-6,11H2,1H3,(H,29,30,32)
• InChIKey: UOQKVVVLPKUXEV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.47
LogP ≤ 5	5.53
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-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260718) is ethyl 2-[5-chloro-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-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-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)C3CC3)c(Cl)c2)sc1Cl.

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

The InChIKey is UOQKVVVLPKUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N2O6S2/c1-2-35-20(31)11-17-22(26)37-24(29-17)30-23(32)21(36-18-7-4-13(27)10-16(18)28)12-3-8-19(15(25)9-12)38(33,34)14-5-6-14/h3-4,7-10,14,21H,2,5-6,11H2,1H3,(H,29,30,32).

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

ethyl 2-[5-chloro-2-[[2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 605.47 g/mol, XLogP of 5.53, 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-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).