N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H14ClN5O3S2 — CID 2501995

About N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2501995) has the molecular formula C13H14ClN5O3S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2501995
• Molecular Formula: C13H14ClN5O3S2
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.02
• IUPAC Name: N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)Nc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1
• InChI: InChI=1S/C13H14ClN5O3S2/c1-7(2)15-12-17-18-13(24-12)23-6-11(20)16-10-5-8(19(21)22)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,17)(H,16,20)
• InChIKey: PYLXVCBXYGHRJT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2501995) is N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1.

What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is PYLXVCBXYGHRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3S2/c1-7(2)15-12-17-18-13(24-12)23-6-11(20)16-10-5-8(19(21)22)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,17)(H,16,20).

What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 387.87 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2501995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).