2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C20H15FN4OS3 — CID 23822354

IUPAC2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C20H15FN4OS3/c1-12(18(26)25-19-22-8-9-27-19)28-20-24-16-7-6-15(10-17(16)29-20)23-11-13-2-4-14(21)5-3-13/h2-12H,1H3,(H,22,25,26)/b23-11+
InChIKeyGHGMIROQACHFER-FOKLQQMPSA-N
MW442.57 g/mol
LogP5.76
Rot. Bonds6

About 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 23822354) has the molecular formula C20H15FN4OS3 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID23822354
Molecular FormulaC20H15FN4OS3
Molecular Weight442.57 g/mol
Exact Mass442.04
IUPAC Name2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C20H15FN4OS3/c1-12(18(26)25-19-22-8-9-27-19)28-20-24-16-7-6-15(10-17(16)29-20)23-11-13-2-4-14(21)5-3-13/h2-12H,1H3,(H,22,25,26)/b23-11+
InChIKeyGHGMIROQACHFER-FOKLQQMPSA-N
XLogP5.76
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 23822354) is 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CC(Sc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)C(=O)Nc1nccs1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is GHGMIROQACHFER-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15FN4OS3/c1-12(18(26)25-19-22-8-9-27-19)28-20-24-16-7-6-15(10-17(16)29-20)23-11-13-2-4-14(21)5-3-13/h2-12H,1H3,(H,22,25,26)/b23-11+.
What are the key properties of 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 442.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 23822354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).