1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea

C44H36ClFN10O2S2 — CID 158018079

About 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea

1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea (PubChem CID 158018079) has the molecular formula C44H36ClFN10O2S2 and a molecular weight of 855.43 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
• PubChem CID: 158018079
• Molecular Formula: C44H36ClFN10O2S2
• Molecular Weight: 855.43 g/mol
• Exact Mass: 854.21
• IUPAC Name: 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)Nc2ccccc2F)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C22H18ClN5OS.C22H18FN5OS/c2*1-14-8-9-16(25-21(29)26-18-7-3-2-6-17(18)23)11-19(14)27-22-28-20(13-30-22)15-5-4-10-24-12-15/h2*2-13H,1H3,(H,27,28)(H2,25,26,29)
• InChIKey: FFSJXINVJOSUEA-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 157.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.43
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea (CID 158018079) is 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)Nc2ccccc2F)cc1Nc1nc(-c2cccnc2)cs1.

What is the InChIKey of 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?

The InChIKey is FFSJXINVJOSUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS.C22H18FN5OS/c2*1-14-8-9-16(25-21(29)26-18-7-3-2-6-17(18)23)11-19(14)27-22-28-20(13-30-22)15-5-4-10-24-12-15/h2*2-13H,1H3,(H,27,28)(H2,25,26,29).

What are the key properties of 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?

1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea has a molecular weight of 855.43 g/mol, XLogP of 12.59, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea is sourced from PubChem (CID 158018079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).