1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)

C92H75ClF4N16O4S4 — CID 158007392

About 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)

1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea) (PubChem CID 158007392) has the molecular formula C92H75ClF4N16O4S4 and a molecular weight of 1708.43 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea).

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)
• PubChem CID: 158007392
• Molecular Formula: C92H75ClF4N16O4S4
• Molecular Weight: 1708.43 g/mol
• Exact Mass: 1706.47
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)
• SMILES: Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccncc3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccncc3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccncc3)ccc2F)cc1.Cc1nc(-c2ccncc2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C)c3)c2)s1
• InChI: InChI=1S/C23H18ClFN4OS.3C23H19FN4OS/c1-13-11-17(4-5-18(13)24)28-23(30)29-20-12-16(3-6-19(20)25)22-21(27-14(2)31-22)15-7-9-26-10-8-15;3*1-14-3-6-18(7-4-14)27-23(29)28-20-13-17(5-8-19(20)24)22-21(26-15(2)30-22)16-9-11-25-12-10-16/h3-12H,1-2H3,(H2,28,29,30);3*3-13H,1-2H3,(H2,27,28,29)
• InChIKey: FELQFHIOBAKHCI-UHFFFAOYSA-N
• XLogP: 25.74
• TPSA: 267.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1708.43
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea) (CID 158007392) is 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea).

What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)?

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea) is Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccncc3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccncc3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccncc3)ccc2F)cc1.Cc1nc(-c2ccncc2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C)c3)c2)s1.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)?

The InChIKey is FELQFHIOBAKHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4OS.3C23H19FN4OS/c1-13-11-17(4-5-18(13)24)28-23(30)29-20-12-16(3-6-19(20)25)22-21(27-14(2)31-22)15-7-9-26-10-8-15;3*1-14-3-6-18(7-4-14)27-23(29)28-20-13-17(5-8-19(20)24)22-21(26-15(2)30-22)16-9-11-25-12-10-16/h3-12H,1-2H3,(H2,28,29,30);3*3-13H,1-2H3,(H2,27,28,29).

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea)?

1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea) has a molecular weight of 1708.43 g/mol, XLogP of 25.74, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea;tris(1-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea) is sourced from PubChem (CID 158007392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).