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

C6H3N5O3S3 — CID 22132867

IUPACN-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide
SMILESO=CNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C6H3N5O3S3/c12-2-8-4-9-10-6(16-4)17-5-7-1-3(15-5)11(13)14/h1-2H,(H,8,9,12)
InChIKeyFIQUUEOYQPIPFT-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.62
Rot. Bonds5

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

N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide (PubChem CID 22132867) has the molecular formula C6H3N5O3S3 and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide
PubChem CID22132867
Molecular FormulaC6H3N5O3S3
Molecular Weight289.32 g/mol
Exact Mass288.94
IUPAC NameN-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide
SMILESO=CNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C6H3N5O3S3/c12-2-8-4-9-10-6(16-4)17-5-7-1-3(15-5)11(13)14/h1-2H,(H,8,9,12)
InChIKeyFIQUUEOYQPIPFT-UHFFFAOYSA-N
XLogP1.62
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide?
The IUPAC name of N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide (CID 22132867) is N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide.
What is the SMILES notation for N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide?
The canonical SMILES for N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide is O=CNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide?
The InChIKey is FIQUUEOYQPIPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O3S3/c12-2-8-4-9-10-6(16-4)17-5-7-1-3(15-5)11(13)14/h1-2H,(H,8,9,12).
What are the key properties of N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide?
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide has a molecular weight of 289.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide is sourced from PubChem (CID 22132867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).