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

C25H23ClN6O3S — CID 59569062

IUPAC1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4ccc(Cl)cc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23ClN6O3S/c1-31-21-10-5-16(14-19(21)29-23(31)22-4-2-13-35-22)20-15-36-25(34)32(30-20)12-3-11-27-24(33)28-18-8-6-17(26)7-9-18/h2,4-10,13-14H,3,11-12,15H2,1H3,(H2,27,28,33)
InChIKeyMKWKJKGUSYFGRH-UHFFFAOYSA-N
MW523.02 g/mol
LogP5.57
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea (PubChem CID 59569062) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
PubChem CID59569062
Molecular FormulaC25H23ClN6O3S
Molecular Weight523.02 g/mol
Exact Mass522.12
IUPAC Name1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4ccc(Cl)cc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23ClN6O3S/c1-31-21-10-5-16(14-19(21)29-23(31)22-4-2-13-35-22)20-15-36-25(34)32(30-20)12-3-11-27-24(33)28-18-8-6-17(26)7-9-18/h2,4-10,13-14H,3,11-12,15H2,1H3,(H2,27,28,33)
InChIKeyMKWKJKGUSYFGRH-UHFFFAOYSA-N
XLogP5.57
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.02
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea (CID 59569062) is 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea is Cn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4ccc(Cl)cc4)C(=O)SC3)ccc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
The InChIKey is MKWKJKGUSYFGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c1-31-21-10-5-16(14-19(21)29-23(31)22-4-2-13-35-22)20-15-36-25(34)32(30-20)12-3-11-27-24(33)28-18-8-6-17(26)7-9-18/h2,4-10,13-14H,3,11-12,15H2,1H3,(H2,27,28,33).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea has a molecular weight of 523.02 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea is sourced from PubChem (CID 59569062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).