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

C8H9N5O3S3 — CID 46232269

IUPACN-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C8H9N5O3S3/c1-16-3-2-9-6-11-12-8(18-6)19-7-10-4-5(17-7)13(14)15/h4H,2-3H2,1H3,(H,9,11)
InChIKeyBEWZDJYSVBMQJT-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.11
Rot. Bonds7

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

N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46232269) has the molecular formula C8H9N5O3S3 and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46232269
Molecular FormulaC8H9N5O3S3
Molecular Weight319.39 g/mol
Exact Mass318.99
IUPAC NameN-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C8H9N5O3S3/c1-16-3-2-9-6-11-12-8(18-6)19-7-10-4-5(17-7)13(14)15/h4H,2-3H2,1H3,(H,9,11)
InChIKeyBEWZDJYSVBMQJT-UHFFFAOYSA-N
XLogP2.11
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 46232269) is N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is COCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BEWZDJYSVBMQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3S3/c1-16-3-2-9-6-11-12-8(18-6)19-7-10-4-5(17-7)13(14)15/h4H,2-3H2,1H3,(H,9,11).
What are the key properties of N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 319.39 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46232269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).