N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide

C19H12FN3O2S2 — CID 76554178

IUPACN-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide
SMILESO=C(NN=Cc1ccc(Sc2nc3ccccc3s2)o1)c1cccc(F)c1
InChIInChI=1S/C19H12FN3O2S2/c20-13-5-3-4-12(10-13)18(24)23-21-11-14-8-9-17(25-14)27-19-22-15-6-1-2-7-16(15)26-19/h1-11H,(H,23,24)
InChIKeyIYLVNNHAYGMTGB-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.94
Rot. Bonds5

About N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide

N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide (PubChem CID 76554178) has the molecular formula C19H12FN3O2S2 and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide
PubChem CID76554178
Molecular FormulaC19H12FN3O2S2
Molecular Weight397.46 g/mol
Exact Mass397.04
IUPAC NameN-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide
SMILESO=C(NN=Cc1ccc(Sc2nc3ccccc3s2)o1)c1cccc(F)c1
InChIInChI=1S/C19H12FN3O2S2/c20-13-5-3-4-12(10-13)18(24)23-21-11-14-8-9-17(25-14)27-19-22-15-6-1-2-7-16(15)26-19/h1-11H,(H,23,24)
InChIKeyIYLVNNHAYGMTGB-UHFFFAOYSA-N
XLogP4.94
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide (CID 76554178) is N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide is O=C(NN=Cc1ccc(Sc2nc3ccccc3s2)o1)c1cccc(F)c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide?
The InChIKey is IYLVNNHAYGMTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2S2/c20-13-5-3-4-12(10-13)18(24)23-21-11-14-8-9-17(25-14)27-19-22-15-6-1-2-7-16(15)26-19/h1-11H,(H,23,24).
What are the key properties of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide?
N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide has a molecular weight of 397.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 76554178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).