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

C7H7N5O2S3 — CID 46232313

IUPACN-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C7H7N5O2S3/c1-2-8-5-10-11-7(16-5)17-6-9-3-4(15-6)12(13)14/h3H,2H2,1H3,(H,8,10)
InChIKeyBPCMQWOFXSCZRX-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.49
Rot. Bonds5

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

N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46232313) has the molecular formula C7H7N5O2S3 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46232313
Molecular FormulaC7H7N5O2S3
Molecular Weight289.37 g/mol
Exact Mass288.98
IUPAC NameN-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C7H7N5O2S3/c1-2-8-5-10-11-7(16-5)17-6-9-3-4(15-6)12(13)14/h3H,2H2,1H3,(H,8,10)
InChIKeyBPCMQWOFXSCZRX-UHFFFAOYSA-N
XLogP2.49
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.49
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-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 46232313) is N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BPCMQWOFXSCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2S3/c1-2-8-5-10-11-7(16-5)17-6-9-3-4(15-6)12(13)14/h3H,2H2,1H3,(H,8,10).
What are the key properties of N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 289.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46232313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).