3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C14H12N6O3S3 — CID 23861696

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23861696) has the molecular formula C14H12N6O3S3 and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23861696
• Molecular Formula: C14H12N6O3S3
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.01
• IUPAC Name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Nc1nnc(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)s1
• InChI: InChI=1S/C14H12N6O3S3/c15-12-18-19-14(26-12)24-5-4-11(21)17-13-16-10(7-25-13)8-2-1-3-9(6-8)20(22)23/h1-3,6-7H,4-5H2,(H2,15,18)(H,16,17,21)
• InChIKey: PNBVEHDRTDCJDY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 136.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 23861696) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Nc1nnc(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)s1.

What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is PNBVEHDRTDCJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S3/c15-12-18-19-14(26-12)24-5-4-11(21)17-13-16-10(7-25-13)8-2-1-3-9(6-8)20(22)23/h1-3,6-7H,4-5H2,(H2,15,18)(H,16,17,21).

What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 408.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23861696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).