5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

C20H14FN3OS — CID 91551748

IUPAC5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C=C3c4ccc(F)cc4CCc4ncsc43)cc2[nH]1
InChIInChI=1S/C20H14FN3OS/c21-13-3-4-14-12(9-13)2-6-17-19(26-10-22-17)15(14)7-11-1-5-16-18(8-11)24-20(25)23-16/h1,3-5,7-10H,2,6H2,(H2,23,24,25)
InChIKeyZASOLKPXJULPEP-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.14
Rot. Bonds1

About 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 91551748) has the molecular formula C20H14FN3OS and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID91551748
Molecular FormulaC20H14FN3OS
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C=C3c4ccc(F)cc4CCc4ncsc43)cc2[nH]1
InChIInChI=1S/C20H14FN3OS/c21-13-3-4-14-12(9-13)2-6-17-19(26-10-22-17)15(14)7-11-1-5-16-18(8-11)24-20(25)23-16/h1,3-5,7-10H,2,6H2,(H2,23,24,25)
InChIKeyZASOLKPXJULPEP-UHFFFAOYSA-N
XLogP4.14
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

5-[2-(4-Fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 73211783
3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one
CID 73387296
3-[2-(dimethylamino)ethyl]-6-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one
CID 118707618
5-[2-(4-Fluoro-3-methylphenyl)thiazol-4-yl]-1H-benzo[d]imidazol-2(3H)-one
CID 31264494
5-[(Z)-(5-chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59769940
5-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770338
5-[(E)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 59770381
5-[2-(2-Ethyl-4-fluorophenyl)-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 73387297
5-[(5-Chloro-12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one
CID 91369417
5-[2-(3-Fluorophenyl)-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 17395932
5-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 24431813
5-[2-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 71885397

Frequently Asked Questions

What is the IUPAC name of 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one (CID 91551748) is 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C=C3c4ccc(F)cc4CCc4ncsc43)cc2[nH]1.
What is the InChIKey of 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZASOLKPXJULPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3OS/c21-13-3-4-14-12(9-13)2-6-17-19(26-10-22-17)15(14)7-11-1-5-16-18(8-11)24-20(25)23-16/h1,3-5,7-10H,2,6H2,(H2,23,24,25).
What are the key properties of 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 363.42 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 91551748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).