(Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine

C15H10FNS — CID 144869026

IUPAC(Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C\Cc1c(F)ccc2c3c(sc12)C=C=C3
InChIInChI=1S/C15H10FNS/c16-13-8-7-11-10-5-3-6-14(10)18-15(11)12(13)4-1-2-9-17/h1-2,5-9,17H,4H2/b2-1-,17-9+
InChIKeyDIUFFMSTIZYJOQ-QGVJSRTDSA-N
MW255.32 g/mol
LogP4.43
Rot. Bonds3

About (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine

(Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine (PubChem CID 144869026) has the molecular formula C15H10FNS and a molecular weight of 255.32 g/mol. Its IUPAC name is (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine
PubChem CID144869026
Molecular FormulaC15H10FNS
Molecular Weight255.32 g/mol
Exact Mass255.05
IUPAC Name(Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C\Cc1c(F)ccc2c3c(sc12)C=C=C3
InChIInChI=1S/C15H10FNS/c16-13-8-7-11-10-5-3-6-14(10)18-15(11)12(13)4-1-2-9-17/h1-2,5-9,17H,4H2/b2-1-,17-9+
InChIKeyDIUFFMSTIZYJOQ-QGVJSRTDSA-N
XLogP4.43
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine?
The IUPAC name of (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine (CID 144869026) is (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine is [H]/N=C/C=C\Cc1c(F)ccc2c3c(sc12)C=C=C3.
What is the InChIKey of (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine?
The InChIKey is DIUFFMSTIZYJOQ-QGVJSRTDSA-N. The full InChI is InChI=1S/C15H10FNS/c16-13-8-7-11-10-5-3-6-14(10)18-15(11)12(13)4-1-2-9-17/h1-2,5-9,17H,4H2/b2-1-,17-9+.
What are the key properties of (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine?
(Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine has a molecular weight of 255.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(6-fluorocyclopenta[b][1]benzothiol-5-yl)but-2-en-1-imine is sourced from PubChem (CID 144869026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).