5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

C17H14FN5OS — CID 139311226

IUPAC5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccc(F)cc4)SC3)cc2[nH]1
InChIInChI=1S/C17H14FN5OS/c18-12-4-1-10(2-5-12)8-19-17-23-22-15(9-25-17)11-3-6-13-14(7-11)21-16(24)20-13/h1-7H,8-9H2,(H,19,23)(H2,20,21,24)
InChIKeyQVWSRWOJOXMAJQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.59
Rot. Bonds3

About 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 139311226) has the molecular formula C17H14FN5OS and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID139311226
Molecular FormulaC17H14FN5OS
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccc(F)cc4)SC3)cc2[nH]1
InChIInChI=1S/C17H14FN5OS/c18-12-4-1-10(2-5-12)8-19-17-23-22-15(9-25-17)11-3-6-13-14(7-11)21-16(24)20-13/h1-7H,8-9H2,(H,19,23)(H2,20,21,24)
InChIKeyQVWSRWOJOXMAJQ-UHFFFAOYSA-N
XLogP2.59
TPSA85.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 139311226) is 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C3=NN/C(=N/Cc4ccc(F)cc4)SC3)cc2[nH]1.
What is the InChIKey of 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QVWSRWOJOXMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5OS/c18-12-4-1-10(2-5-12)8-19-17-23-22-15(9-25-17)11-3-6-13-14(7-11)21-16(24)20-13/h1-7H,8-9H2,(H,19,23)(H2,20,21,24).
What are the key properties of 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 355.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenyl)methylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 139311226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).