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

C21H17N3O3S2 — CID 1237675

IUPACN-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NN=Cc1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C21H17N3O3S2/c1-14-6-2-4-8-17(14)26-13-19(25)24-22-12-15-10-11-20(27-15)29-21-23-16-7-3-5-9-18(16)28-21/h2-12H,13H2,1H3,(H,24,25)
InChIKeyQRIGMIDAYWJCJY-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.88
Rot. Bonds7

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

N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide (PubChem CID 1237675) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide
PubChem CID1237675
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC NameN-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NN=Cc1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C21H17N3O3S2/c1-14-6-2-4-8-17(14)26-13-19(25)24-22-12-15-10-11-20(27-15)29-21-23-16-7-3-5-9-18(16)28-21/h2-12H,13H2,1H3,(H,24,25)
InChIKeyQRIGMIDAYWJCJY-UHFFFAOYSA-N
XLogP4.88
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide (CID 1237675) is N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NN=Cc1ccc(Sc2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide?
The InChIKey is QRIGMIDAYWJCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-14-6-2-4-8-17(14)26-13-19(25)24-22-12-15-10-11-20(27-15)29-21-23-16-7-3-5-9-18(16)28-21/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide?
N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide has a molecular weight of 423.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 1237675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).