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

C25H23FN6O3S — CID 68643829

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)NCc4ccc(F)cc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23FN6O3S/c1-31-21-9-6-17(13-19(21)29-23(31)22-3-2-12-35-22)20-15-36-25(34)32(30-20)11-10-27-24(33)28-14-16-4-7-18(26)8-5-16/h2-9,12-13H,10-11,14-15H2,1H3,(H2,27,28,33)
InChIKeyTXKBTNBIHNIIRV-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.34
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea (PubChem CID 68643829) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
PubChem CID68643829
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)NCc4ccc(F)cc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23FN6O3S/c1-31-21-9-6-17(13-19(21)29-23(31)22-3-2-12-35-22)20-15-36-25(34)32(30-20)11-10-27-24(33)28-14-16-4-7-18(26)8-5-16/h2-9,12-13H,10-11,14-15H2,1H3,(H2,27,28,33)
InChIKeyTXKBTNBIHNIIRV-UHFFFAOYSA-N
XLogP4.34
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea (CID 68643829) is 1-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea is Cn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)NCc4ccc(F)cc4)C(=O)SC3)ccc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-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 TXKBTNBIHNIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-31-21-9-6-17(13-19(21)29-23(31)22-3-2-12-35-22)20-15-36-25(34)32(30-20)11-10-27-24(33)28-14-16-4-7-18(26)8-5-16/h2-9,12-13H,10-11,14-15H2,1H3,(H2,27,28,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
1-[(4-fluorophenyl)methyl]-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 506.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-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 68643829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).