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

C23H18ClFN4OS — CID 90326574

IUPAC1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
SMILESCc1nc(-c2ccncc2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C)c3)c2)s1
InChIInChI=1S/C23H18ClFN4OS/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/h3-12H,1-2H3,(H2,28,29,30)
InChIKeyFIEUUVKBAVIYRR-UHFFFAOYSA-N
MW452.94 g/mol
LogP6.93
Rot. Bonds4

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

1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (PubChem CID 90326574) has the molecular formula C23H18ClFN4OS and a molecular weight of 452.94 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.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
PubChem CID90326574
Molecular FormulaC23H18ClFN4OS
Molecular Weight452.94 g/mol
Exact Mass452.09
IUPAC Name1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
SMILESCc1nc(-c2ccncc2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(C)c3)c2)s1
InChIInChI=1S/C23H18ClFN4OS/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/h3-12H,1-2H3,(H2,28,29,30)
InChIKeyFIEUUVKBAVIYRR-UHFFFAOYSA-N
XLogP6.93
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
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 (CID 90326574) is 1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]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?
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 is 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?
The InChIKey is FIEUUVKBAVIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/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/h3-12H,1-2H3,(H2,28,29,30).
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?
1-(4-chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea has a molecular weight of 452.94 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 90326574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).