methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C21H20N4O6S3 — CID 133210792

About methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133210792) has the molecular formula C21H20N4O6S3 and a molecular weight of 520.61 g/mol. Its IUPAC name is methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 133210792
• Molecular Formula: C21H20N4O6S3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.05
• IUPAC Name: methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NC(=O)C2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1
• InChI: InChI=1S/C21H20N4O6S3/c1-30-18(26)12-32-21-24-23-20(33-21)22-19(27)17-11-25(15-9-5-6-10-16(15)31-17)34(28,29)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,23,27)
• InChIKey: GGPWBIOZMRKSBY-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133210792) is methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1.

What is the InChIKey of methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is GGPWBIOZMRKSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S3/c1-30-18(26)12-32-21-24-23-20(33-21)22-19(27)17-11-25(15-9-5-6-10-16(15)31-17)34(28,29)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,22,23,27).

What are the key properties of methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 520.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133210792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).