1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea

C15H15ClF3N3O3S2 — CID 87061361

IUPAC1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea
SMILESCc1nc(NC(=O)NCCC(F)(F)F)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H15ClF3N3O3S2/c1-8-12(9-3-4-10(16)11(7-9)27(2,24)25)26-14(21-8)22-13(23)20-6-5-15(17,18)19/h3-4,7H,5-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyPGTDJWQDWSUCCV-UHFFFAOYSA-N
MW441.88 g/mol
LogP4.25
Rot. Bonds5

About 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea

1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 87061361) has the molecular formula C15H15ClF3N3O3S2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID87061361
Molecular FormulaC15H15ClF3N3O3S2
Molecular Weight441.88 g/mol
Exact Mass441.02
IUPAC Name1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea
SMILESCc1nc(NC(=O)NCCC(F)(F)F)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H15ClF3N3O3S2/c1-8-12(9-3-4-10(16)11(7-9)27(2,24)25)26-14(21-8)22-13(23)20-6-5-15(17,18)19/h3-4,7H,5-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyPGTDJWQDWSUCCV-UHFFFAOYSA-N
XLogP4.25
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea (CID 87061361) is 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea is Cc1nc(NC(=O)NCCC(F)(F)F)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is PGTDJWQDWSUCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3S2/c1-8-12(9-3-4-10(16)11(7-9)27(2,24)25)26-14(21-8)22-13(23)20-6-5-15(17,18)19/h3-4,7H,5-6H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea?
1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 441.88 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 87061361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).