1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea

C19H14F2N4O2S — CID 53188474

IUPAC1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)C2=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H14F2N4O2S/c20-12-6-7-14(13(21)8-12)22-18(27)24-19-23-16-15(28-19)10-25(17(16)26)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,22,23,24,27)
InChIKeyRUNOJJJZJWAILF-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.22
Rot. Bonds4

About 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea

1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea (PubChem CID 53188474) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea
PubChem CID53188474
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)C2=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H14F2N4O2S/c20-12-6-7-14(13(21)8-12)22-18(27)24-19-23-16-15(28-19)10-25(17(16)26)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,22,23,24,27)
InChIKeyRUNOJJJZJWAILF-UHFFFAOYSA-N
XLogP4.22
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea
CID 53188485
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
(3S)-1-benzyl-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2372506
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-(2-bromophenyl)-3-(2,4-difluorophenyl)urea
CID 27138045
1-benzyl-N-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxamide
CID 9209390
3-benzyl-N-(2,4-difluorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 3695666
3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 108949367
2-benzyl-N-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 38764761
1-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(2-fluorophenyl)urea
CID 10691756
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea (CID 53188474) is 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea is O=C(Nc1nc2c(s1)CN(Cc1ccccc1)C2=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea?
The InChIKey is RUNOJJJZJWAILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c20-12-6-7-14(13(21)8-12)22-18(27)24-19-23-16-15(28-19)10-25(17(16)26)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,22,23,24,27).
What are the key properties of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea?
1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea has a molecular weight of 400.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 53188474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).