(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide

C15H15N5O3S3 — CID 41056983

About (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 41056983) has the molecular formula C15H15N5O3S3 and a molecular weight of 409.52 g/mol. Its IUPAC name is (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 41056983
• Molecular Formula: C15H15N5O3S3
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.03
• IUPAC Name: (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CC[C@@H](SC1=NCCS1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C15H15N5O3S3/c1-2-11(25-15-16-6-7-24-15)12(21)17-14-19-18-13(26-14)9-4-3-5-10(8-9)20(22)23/h3-5,8,11H,2,6-7H2,1H3,(H,17,19,21)/t11-/m1/s1
• InChIKey: PSDYXYNXZKITJI-LLVKDONJSA-N
• XLogP: 3.67
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 41056983) is (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@@H](SC1=NCCS1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.

What is the InChIKey of (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is PSDYXYNXZKITJI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15N5O3S3/c1-2-11(25-15-16-6-7-24-15)12(21)17-14-19-18-13(26-14)9-4-3-5-10(8-9)20(22)23/h3-5,8,11H,2,6-7H2,1H3,(H,17,19,21)/t11-/m1/s1.

What are the key properties of (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?

(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 409.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 41056983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).