N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

C12H9N5O2S3 — CID 46232314

IUPACN-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(NCc3ccccc3)s2)s1
InChIInChI=1S/C12H9N5O2S3/c18-17(19)9-7-14-11(20-9)22-12-16-15-10(21-12)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15)
InChIKeyJPEOSCJCGAFGIR-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.67
Rot. Bonds6

About N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46232314) has the molecular formula C12H9N5O2S3 and a molecular weight of 351.44 g/mol. Its IUPAC name is N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46232314
Molecular FormulaC12H9N5O2S3
Molecular Weight351.44 g/mol
Exact Mass350.99
IUPAC NameN-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(NCc3ccccc3)s2)s1
InChIInChI=1S/C12H9N5O2S3/c18-17(19)9-7-14-11(20-9)22-12-16-15-10(21-12)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15)
InChIKeyJPEOSCJCGAFGIR-UHFFFAOYSA-N
XLogP3.67
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 46232314) is N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cnc(Sc2nnc(NCc3ccccc3)s2)s1.
What is the InChIKey of N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JPEOSCJCGAFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S3/c18-17(19)9-7-14-11(20-9)22-12-16-15-10(21-12)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15).
What are the key properties of N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 351.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46232314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).