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

C22H16ClFN4OS — CID 66548181

IUPAC1-(3-chlorophenyl)-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)Nc3cccc(Cl)c3)c2)s1
InChIInChI=1S/C22H16ClFN4OS/c1-13-26-20(14-7-9-25-10-8-14)21(30-13)15-5-6-18(24)19(11-15)28-22(29)27-17-4-2-3-16(23)12-17/h2-12H,1H3,(H2,27,28,29)
InChIKeyYAYPETWPCFAFDO-UHFFFAOYSA-N
MW438.92 g/mol
LogP6.62
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (PubChem CID 66548181) has the molecular formula C22H16ClFN4OS and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
PubChem CID66548181
Molecular FormulaC22H16ClFN4OS
Molecular Weight438.92 g/mol
Exact Mass438.07
IUPAC Name1-(3-chlorophenyl)-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)Nc3cccc(Cl)c3)c2)s1
InChIInChI=1S/C22H16ClFN4OS/c1-13-26-20(14-7-9-25-10-8-14)21(30-13)15-5-6-18(24)19(11-15)28-22(29)27-17-4-2-3-16(23)12-17/h2-12H,1H3,(H2,27,28,29)
InChIKeyYAYPETWPCFAFDO-UHFFFAOYSA-N
XLogP6.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (CID 66548181) is 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-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)Nc3cccc(Cl)c3)c2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The InChIKey is YAYPETWPCFAFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4OS/c1-13-26-20(14-7-9-25-10-8-14)21(30-13)15-5-6-18(24)19(11-15)28-22(29)27-17-4-2-3-16(23)12-17/h2-12H,1H3,(H2,27,28,29).
What are the key properties of 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea has a molecular weight of 438.92 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is sourced from PubChem (CID 66548181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).