[4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C18H18FN5OS — CID 135777099

IUPAC[4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C2=NN/C(=N/c3ccccc3F)SC2)c[nH]1)N1CCCC1
InChIInChI=1S/C18H18FN5OS/c19-13-5-1-2-6-14(13)21-18-23-22-16(11-26-18)12-9-15(20-10-12)17(25)24-7-3-4-8-24/h1-2,5-6,9-10,20H,3-4,7-8,11H2,(H,21,23)
InChIKeySIGIINKKPINKDO-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.12
Rot. Bonds3

About [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135777099) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID135777099
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name[4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C2=NN/C(=N/c3ccccc3F)SC2)c[nH]1)N1CCCC1
InChIInChI=1S/C18H18FN5OS/c19-13-5-1-2-6-14(13)21-18-23-22-16(11-26-18)12-9-15(20-10-12)17(25)24-7-3-4-8-24/h1-2,5-6,9-10,20H,3-4,7-8,11H2,(H,21,23)
InChIKeySIGIINKKPINKDO-UHFFFAOYSA-N
XLogP3.12
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 135777099) is [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(C2=NN/C(=N/c3ccccc3F)SC2)c[nH]1)N1CCCC1.
What is the InChIKey of [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SIGIINKKPINKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-13-5-1-2-6-14(13)21-18-23-22-16(11-26-18)12-9-15(20-10-12)17(25)24-7-3-4-8-24/h1-2,5-6,9-10,20H,3-4,7-8,11H2,(H,21,23).
What are the key properties of [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 371.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135777099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).