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

C20H13ClFN3OS — CID 59769940

IUPAC5-[(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
SMILESO=c1[nH]c2ccc(/C=C3/c4ccc(F)cc4CCc4nc(Cl)sc43)cc2[nH]1
InChIInChI=1S/C20H13ClFN3OS/c21-19-23-16-6-2-11-9-12(22)3-4-13(11)14(18(16)27-19)7-10-1-5-15-17(8-10)25-20(26)24-15/h1,3-5,7-9H,2,6H2,(H2,24,25,26)/b14-7-
InChIKeyPBQLXXMKTVDILB-AUWJEWJLSA-N
MW397.86 g/mol
LogP4.79
Rot. Bonds1

About 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

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 (PubChem CID 59769940) has the molecular formula C20H13ClFN3OS and a molecular weight of 397.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID59769940
Molecular FormulaC20H13ClFN3OS
Molecular Weight397.86 g/mol
Exact Mass397.05
IUPAC Name5-[(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
SMILESO=c1[nH]c2ccc(/C=C3/c4ccc(F)cc4CCc4nc(Cl)sc43)cc2[nH]1
InChIInChI=1S/C20H13ClFN3OS/c21-19-23-16-6-2-11-9-12(22)3-4-13(11)14(18(16)27-19)7-10-1-5-15-17(8-10)25-20(26)24-15/h1,3-5,7-9H,2,6H2,(H2,24,25,26)/b14-7-
InChIKeyPBQLXXMKTVDILB-AUWJEWJLSA-N
XLogP4.79
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 73211783
CID 73211783
CID 73387296
CID 73387296
CID 118707618
CID 118707618
CID 31264494
CID 31264494
CID 59770338
CID 59770338
CID 59770381
CID 59770381
CID 73387297
CID 73387297
CID 89278368
CID 89278368
CID 91369417
CID 91369417
CID 91551748
CID 91551748
CID 17395932
CID 17395932
CID 24431813
CID 24431813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2ccc(/C=C3/c4ccc(F)cc4CCc4nc(Cl)sc43)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is PBQLXXMKTVDILB-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H13ClFN3OS/c21-19-23-16-6-2-11-9-12(22)3-4-13(11)14(18(16)27-19)7-10-1-5-15-17(8-10)25-20(26)24-15/h1,3-5,7-9H,2,6H2,(H2,24,25,26)/b14-7-.
What are the key properties of 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?
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 has a molecular weight of 397.86 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59769940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).