N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine

C11H12N4O3S — CID 2064435

IUPACN-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H12N4O3S/c1-18-7-6-12-11-14-13-10(19-11)8-2-4-9(5-3-8)15(16)17/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyZSFGDTZABPLUSQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.17
Rot. Bonds6

About N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2064435) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2064435
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC NameN-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H12N4O3S/c1-18-7-6-12-11-14-13-10(19-11)8-2-4-9(5-3-8)15(16)17/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyZSFGDTZABPLUSQ-UHFFFAOYSA-N
XLogP2.17
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine (CID 2064435) is N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine is COCCNc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZSFGDTZABPLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-18-7-6-12-11-14-13-10(19-11)8-2-4-9(5-3-8)15(16)17/h2-5H,6-7H2,1H3,(H,12,14).
What are the key properties of N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 280.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2064435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).