N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C11H10N4O3S3 — CID 154795193

IUPACN-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(c1nnc(Sc2ccsc2[N+](=O)[O-])s1)C1CC1
InChIInChI=1S/C11H10N4O3S3/c1-6(16)14(7-2-3-7)10-12-13-11(21-10)20-8-4-5-19-9(8)15(17)18/h4-5,7H,2-3H2,1H3
InChIKeyQJJYIHMMVZRMHN-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.17
Rot. Bonds5

About N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 154795193) has the molecular formula C11H10N4O3S3 and a molecular weight of 342.43 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID154795193
Molecular FormulaC11H10N4O3S3
Molecular Weight342.43 g/mol
Exact Mass341.99
IUPAC NameN-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(c1nnc(Sc2ccsc2[N+](=O)[O-])s1)C1CC1
InChIInChI=1S/C11H10N4O3S3/c1-6(16)14(7-2-3-7)10-12-13-11(21-10)20-8-4-5-19-9(8)15(17)18/h4-5,7H,2-3H2,1H3
InChIKeyQJJYIHMMVZRMHN-UHFFFAOYSA-N
XLogP3.17
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 154795193) is N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)N(c1nnc(Sc2ccsc2[N+](=O)[O-])s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QJJYIHMMVZRMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S3/c1-6(16)14(7-2-3-7)10-12-13-11(21-10)20-8-4-5-19-9(8)15(17)18/h4-5,7H,2-3H2,1H3.
What are the key properties of N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 342.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(2-nitrothiophen-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 154795193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).