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

C24H17N3O2S2 — CID 6877371

IUPACN-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C24H17N3O2S2/c28-22(14-17-8-5-7-16-6-1-2-9-19(16)17)27-25-15-18-12-13-23(29-18)31-24-26-20-10-3-4-11-21(20)30-24/h1-13,15H,14H2,(H,27,28)/b25-15+
InChIKeyNRHHFFFETPGONQ-MFKUBSTISA-N
MW443.55 g/mol
LogP5.89
Rot. Bonds6

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

N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 6877371) has the molecular formula C24H17N3O2S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide
PubChem CID6877371
Molecular FormulaC24H17N3O2S2
Molecular Weight443.55 g/mol
Exact Mass443.08
IUPAC NameN-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C24H17N3O2S2/c28-22(14-17-8-5-7-16-6-1-2-9-19(16)17)27-25-15-18-12-13-23(29-18)31-24-26-20-10-3-4-11-21(20)30-24/h1-13,15H,14H2,(H,27,28)/b25-15+
InChIKeyNRHHFFFETPGONQ-MFKUBSTISA-N
XLogP5.89
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.89
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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Related Compounds

2-(1,3-Benzothiazol-2-ylthio)-N'-(2-furylmethylene)acetohydrazide
CID 7245203
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(5-methyl-2-furyl)methylene]acetohydrazide
CID 6884330
N'-{[5-(1,3-benzothiazol-2-ylsulfanyl)-2-furyl]methylene}-2-methoxyacetohydrazide
CID 9564959
N'-{[5-(1,3-benzothiazol-2-ylsulfanyl)-2-furyl]methylene}-2-cyanoacetohydrazide
CID 9565036
N'-{[5-(1,3-benzothiazol-2-ylsulfanyl)-2-furyl]methylene}-2-(2-methylphenoxy)acetohydrazide
CID 9618153
N'-{[5-(1,3-benzothiazol-2-ylsulfanyl)-2-furyl]methylene}-2-(1-naphthyloxy)acetohydrazide
CID 9775154
2-(1,3-Benzothiazol-2-ylthio)-N'-(3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6866182
4-(1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 118730256
4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 118730267
4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 118730271
N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-3-fluorobenzamide
CID 57521265
2-(1,3-Benzothiazol-2-ylthio)N'-(3-(2-furyl)-2-ME-2-propenylidene)acetohydrazide
CID 6888395

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide (CID 6877371) is N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1.
What is the InChIKey of N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
The InChIKey is NRHHFFFETPGONQ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H17N3O2S2/c28-22(14-17-8-5-7-16-6-1-2-9-19(16)17)27-25-15-18-12-13-23(29-18)31-24-26-20-10-3-4-11-21(20)30-24/h1-13,15H,14H2,(H,27,28)/b25-15+.
What are the key properties of N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 443.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 6877371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).