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

C19H13F3N4O2S — CID 53188485

IUPAC1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccc(F)cc1)C2=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F3N4O2S/c20-11-3-1-10(2-4-11)8-26-9-15-16(17(26)27)24-19(29-15)25-18(28)23-14-6-5-12(21)7-13(14)22/h1-7H,8-9H2,(H2,23,24,25,28)
InChIKeyNHOAUARZGABBIX-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.36
Rot. Bonds4

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

1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea (PubChem CID 53188485) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea
PubChem CID53188485
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccc(F)cc1)C2=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F3N4O2S/c20-11-3-1-10(2-4-11)8-26-9-15-16(17(26)27)24-19(29-15)25-18(28)23-14-6-5-12(21)7-13(14)22/h1-7H,8-9H2,(H2,23,24,25,28)
InChIKeyNHOAUARZGABBIX-UHFFFAOYSA-N
XLogP4.36
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 39891630
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CID 60969569
N-(4-chloro-2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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CID 46859669
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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea (CID 53188485) is 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea is O=C(Nc1nc2c(s1)CN(Cc1ccc(F)cc1)C2=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea?
The InChIKey is NHOAUARZGABBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-11-3-1-10(2-4-11)8-26-9-15-16(17(26)27)24-19(29-15)25-18(28)23-14-6-5-12(21)7-13(14)22/h1-7H,8-9H2,(H2,23,24,25,28).
What are the key properties of 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea?
1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea has a molecular weight of 418.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methyl]-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl]urea is sourced from PubChem (CID 53188485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).