1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C28H16F6N6O3S — CID 172721108

IUPAC1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(N=C1SCC(=O)N1c1cccc2ccoc12)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C28H16F6N6O3S/c29-19-12-16(24-35-14-39(38-24)18-7-5-17(6-8-18)27(30,31)28(32,33)34)4-9-20(19)36-25(42)37-26-40(22(41)13-44-26)21-3-1-2-15-10-11-43-23(15)21/h1-12,14H,13H2,(H,36,42)
InChIKeyGNGXLPXJHAPOFQ-UHFFFAOYSA-N
MW630.53 g/mol
LogP7.14
Rot. Bonds5

About 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172721108) has the molecular formula C28H16F6N6O3S and a molecular weight of 630.53 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID172721108
Molecular FormulaC28H16F6N6O3S
Molecular Weight630.53 g/mol
Exact Mass630.09
IUPAC Name1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(N=C1SCC(=O)N1c1cccc2ccoc12)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C28H16F6N6O3S/c29-19-12-16(24-35-14-39(38-24)18-7-5-17(6-8-18)27(30,31)28(32,33)34)4-9-20(19)36-25(42)37-26-40(22(41)13-44-26)21-3-1-2-15-10-11-43-23(15)21/h1-12,14H,13H2,(H,36,42)
InChIKeyGNGXLPXJHAPOFQ-UHFFFAOYSA-N
XLogP7.14
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172721108) is 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(N=C1SCC(=O)N1c1cccc2ccoc12)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is GNGXLPXJHAPOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N6O3S/c29-19-12-16(24-35-14-39(38-24)18-7-5-17(6-8-18)27(30,31)28(32,33)34)4-9-20(19)36-25(42)37-26-40(22(41)13-44-26)21-3-1-2-15-10-11-43-23(15)21/h1-12,14H,13H2,(H,36,42).
What are the key properties of 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 630.53 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-7-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172721108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).