3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide

C24H20FN5O3S — CID 68643740

IUPAC3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)c4cccc(F)c4)C(=O)SC3)ccc21
InChIInChI=1S/C24H20FN5O3S/c1-29-20-8-7-15(13-18(20)27-22(29)21-6-3-11-33-21)19-14-34-24(32)30(28-19)10-9-26-23(31)16-4-2-5-17(25)12-16/h2-8,11-13H,9-10,14H2,1H3,(H,26,31)
InChIKeySUXVBHLRYHCQML-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.28
Rot. Bonds6

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

3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide (PubChem CID 68643740) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
PubChem CID68643740
Molecular FormulaC24H20FN5O3S
Molecular Weight477.52 g/mol
Exact Mass477.13
IUPAC Name3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)c4cccc(F)c4)C(=O)SC3)ccc21
InChIInChI=1S/C24H20FN5O3S/c1-29-20-8-7-15(13-18(20)27-22(29)21-6-3-11-33-21)19-14-34-24(32)30(28-19)10-9-26-23(31)16-4-2-5-17(25)12-16/h2-8,11-13H,9-10,14H2,1H3,(H,26,31)
InChIKeySUXVBHLRYHCQML-UHFFFAOYSA-N
XLogP4.28
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide (CID 68643740) is 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide is Cn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)c4cccc(F)c4)C(=O)SC3)ccc21.
What is the InChIKey of 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
The InChIKey is SUXVBHLRYHCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c1-29-20-8-7-15(13-18(20)27-22(29)21-6-3-11-33-21)19-14-34-24(32)30(28-19)10-9-26-23(31)16-4-2-5-17(25)12-16/h2-8,11-13H,9-10,14H2,1H3,(H,26,31).
What are the key properties of 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 68643740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).