2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol

C17H19FN6OS — CID 163817131

IUPAC2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol
SMILES[H]/N=C/C(=CN)c1cc(O)c(-c2nnc(N3CC4CNCC4C3)s2)c(F)c1
InChIInChI=1S/C17H19FN6OS/c18-13-1-9(10(3-19)4-20)2-14(25)15(13)16-22-23-17(26-16)24-7-11-5-21-6-12(11)8-24/h1-4,11-12,19,21,25H,5-8,20H2/b10-4?,19-3+
InChIKeyNSHQSMOUMMBPFY-CEKNQEHOSA-N
MW374.45 g/mol
LogP1.65
Rot. Bonds4

About 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol

2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol (PubChem CID 163817131) has the molecular formula C17H19FN6OS and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol.

Molecular Properties

Compound Name2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol
PubChem CID163817131
Molecular FormulaC17H19FN6OS
Molecular Weight374.45 g/mol
Exact Mass374.13
IUPAC Name2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol
SMILES[H]/N=C/C(=CN)c1cc(O)c(-c2nnc(N3CC4CNCC4C3)s2)c(F)c1
InChIInChI=1S/C17H19FN6OS/c18-13-1-9(10(3-19)4-20)2-14(25)15(13)16-22-23-17(26-16)24-7-11-5-21-6-12(11)8-24/h1-4,11-12,19,21,25H,5-8,20H2/b10-4?,19-3+
InChIKeyNSHQSMOUMMBPFY-CEKNQEHOSA-N
XLogP1.65
TPSA111.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol?
The IUPAC name of 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol (CID 163817131) is 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol.
What is the SMILES notation for 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol?
The canonical SMILES for 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol is [H]/N=C/C(=CN)c1cc(O)c(-c2nnc(N3CC4CNCC4C3)s2)c(F)c1.
What is the InChIKey of 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol?
The InChIKey is NSHQSMOUMMBPFY-CEKNQEHOSA-N. The full InChI is InChI=1S/C17H19FN6OS/c18-13-1-9(10(3-19)4-20)2-14(25)15(13)16-22-23-17(26-16)24-7-11-5-21-6-12(11)8-24/h1-4,11-12,19,21,25H,5-8,20H2/b10-4?,19-3+.
What are the key properties of 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol?
2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol has a molecular weight of 374.45 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol is sourced from PubChem (CID 163817131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).