5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine

C16H14N4O3S2 — CID 16589418

IUPAC5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(NCCc3ccccc3)s2)o1
InChIInChI=1S/C16H14N4O3S2/c21-20(22)14-7-6-13(23-14)9-11-24-16-19-18-15(25-16)17-10-8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,17,18)/b11-9+
InChIKeyNTNIRAPWZDNPTQ-PKNBQFBNSA-N
MW374.45 g/mol
LogP4.46
Rot. Bonds8

About 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine

5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 16589418) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
PubChem CID16589418
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(NCCc3ccccc3)s2)o1
InChIInChI=1S/C16H14N4O3S2/c21-20(22)14-7-6-13(23-14)9-11-24-16-19-18-15(25-16)17-10-8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,17,18)/b11-9+
InChIKeyNTNIRAPWZDNPTQ-PKNBQFBNSA-N
XLogP4.46
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16796361
N-cyclopropyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16625445
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 16796370
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
CID 16589110
4-methyl-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 16961606
5-phenyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 31535225
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
CID 2191014
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
CID 16961593
3-phenyl-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509950

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine (CID 16589418) is 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(/C=C/Sc2nnc(NCCc3ccccc3)s2)o1.
What is the InChIKey of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NTNIRAPWZDNPTQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c21-20(22)14-7-6-13(23-14)9-11-24-16-19-18-15(25-16)17-10-8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,17,18)/b11-9+.
What are the key properties of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine?
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 374.45 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16589418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).