1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea

C26H24N6O4S — CID 68643795

IUPAC1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCN2N=C(c3ccc4c(c3)nc(-c3ccco3)n4C)CSC2=O)cc1
InChIInChI=1S/C26H24N6O4S/c1-16(33)17-5-8-19(9-6-17)28-25(34)27-11-12-32-26(35)37-15-21(30-32)18-7-10-22-20(14-18)29-24(31(22)2)23-4-3-13-36-23/h3-10,13-14H,11-12,15H2,1-2H3,(H2,27,28,34)
InChIKeyVFMHQQKLXHYELN-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.73
Rot. Bonds7

About 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea

1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea (PubChem CID 68643795) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
PubChem CID68643795
Molecular FormulaC26H24N6O4S
Molecular Weight516.58 g/mol
Exact Mass516.16
IUPAC Name1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCN2N=C(c3ccc4c(c3)nc(-c3ccco3)n4C)CSC2=O)cc1
InChIInChI=1S/C26H24N6O4S/c1-16(33)17-5-8-19(9-6-17)28-25(34)27-11-12-32-26(35)37-15-21(30-32)18-7-10-22-20(14-18)29-24(31(22)2)23-4-3-13-36-23/h3-10,13-14H,11-12,15H2,1-2H3,(H2,27,28,34)
InChIKeyVFMHQQKLXHYELN-UHFFFAOYSA-N
XLogP4.73
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea (CID 68643795) is 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea is CC(=O)c1ccc(NC(=O)NCCN2N=C(c3ccc4c(c3)nc(-c3ccco3)n4C)CSC2=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
The InChIKey is VFMHQQKLXHYELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-16(33)17-5-8-19(9-6-17)28-25(34)27-11-12-32-26(35)37-15-21(30-32)18-7-10-22-20(14-18)29-24(31(22)2)23-4-3-13-36-23/h3-10,13-14H,11-12,15H2,1-2H3,(H2,27,28,34).
What are the key properties of 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea has a molecular weight of 516.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea is sourced from PubChem (CID 68643795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).