4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

C40H34Cl2F6N6O4S4 — CID 158803514

About 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole

4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 158803514) has the molecular formula C40H34Cl2F6N6O4S4 and a molecular weight of 975.91 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
• PubChem CID: 158803514
• Molecular Formula: C40H34Cl2F6N6O4S4
• Molecular Weight: 975.91 g/mol
• Exact Mass: 974.08
• IUPAC Name: 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
• SMILES: O=S(=O)(c1c(F)cccc1F)N1CCN(c2nc(Cc3cc(F)cc(Cl)c3)cs2)CC1.O=S(=O)(c1c(F)cccc1F)N1CCN(c2nc(Cc3ccc(F)c(Cl)c3)cs2)CC1
• InChI: InChI=1S/2C20H17ClF3N3O2S2/c21-14-8-13(9-15(22)11-14)10-16-12-30-20(25-16)26-4-6-27(7-5-26)31(28,29)19-17(23)2-1-3-18(19)24;21-15-11-13(4-5-16(15)22)10-14-12-30-20(25-14)26-6-8-27(9-7-26)31(28,29)19-17(23)2-1-3-18(19)24/h1-3,8-9,11-12H,4-7,10H2;1-5,11-12H,6-10H2
• InChIKey: ITUBELXPHDDEBI-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 107.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.91
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 158803514) is 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is O=S(=O)(c1c(F)cccc1F)N1CCN(c2nc(Cc3cc(F)cc(Cl)c3)cs2)CC1.O=S(=O)(c1c(F)cccc1F)N1CCN(c2nc(Cc3ccc(F)c(Cl)c3)cs2)CC1.

What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

The InChIKey is ITUBELXPHDDEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17ClF3N3O2S2/c21-14-8-13(9-15(22)11-14)10-16-12-30-20(25-16)26-4-6-27(7-5-26)31(28,29)19-17(23)2-1-3-18(19)24;21-15-11-13(4-5-16(15)22)10-14-12-30-20(25-14)26-6-8-27(9-7-26)31(28,29)19-17(23)2-1-3-18(19)24/h1-3,8-9,11-12H,4-7,10H2;1-5,11-12H,6-10H2.

What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?

4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 975.91 g/mol, XLogP of 8.63, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;4-[(3-chloro-5-fluorophenyl)methyl]-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 158803514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).