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

C27H27ClF2N2O6S2 — CID 25260875

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

ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260875) has the molecular formula C27H27ClF2N2O6S2 and a molecular weight of 613.10 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 25260875
• Molecular Formula: C27H27ClF2N2O6S2
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.10
• IUPAC Name: ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-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)C3CCCCC3)cc2)sc1Cl
• InChI: InChI=1S/C27H27ClF2N2O6S2/c1-2-37-23(33)15-21-25(28)39-27(31-21)32-26(34)24(38-22-13-10-17(29)14-20(22)30)16-8-11-19(12-9-16)40(35,36)18-6-4-3-5-7-18/h8-14,18,24H,2-7,15H2,1H3,(H,31,32,34)
• InChIKey: BVLRFQCHKJOSSV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	6.05
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-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260875) is ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-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-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-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)C3CCCCC3)cc2)sc1Cl.

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

The InChIKey is BVLRFQCHKJOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N2O6S2/c1-2-37-23(33)15-21-25(28)39-27(31-21)32-26(34)24(38-22-13-10-17(29)14-20(22)30)16-8-11-19(12-9-16)40(35,36)18-6-4-3-5-7-18/h8-14,18,24H,2-7,15H2,1H3,(H,31,32,34).

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

ethyl 2-[5-chloro-2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 613.10 g/mol, XLogP of 6.05, 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-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).