2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

C19H18ClN5O4S2 — CID 24519395

About 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 24519395) has the molecular formula C19H18ClN5O4S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
• PubChem CID: 24519395
• Molecular Formula: C19H18ClN5O4S2
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.05
• IUPAC Name: 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(Nc2ccc(C)c(Cl)c2)s1
• InChI: InChI=1S/C19H18ClN5O4S2/c1-10-4-5-12(8-14(10)20)21-18-23-24-19(31-18)30-11(2)17(26)22-15-9-13(25(27)28)6-7-16(15)29-3/h4-9,11H,1-3H3,(H,21,23)(H,22,26)
• InChIKey: JXRXPHXCRFNDQB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 24519395) is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(Nc2ccc(C)c(Cl)c2)s1.

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

The InChIKey is JXRXPHXCRFNDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S2/c1-10-4-5-12(8-14(10)20)21-18-23-24-19(31-18)30-11(2)17(26)22-15-9-13(25(27)28)6-7-16(15)29-3/h4-9,11H,1-3H3,(H,21,23)(H,22,26).

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

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 479.97 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 24519395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).