methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C25H28N4O7S3 — CID 133199892

About methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133199892) has the molecular formula C25H28N4O7S3 and a molecular weight of 592.72 g/mol. Its IUPAC name is methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 133199892
• Molecular Formula: C25H28N4O7S3
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.11
• IUPAC Name: methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-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)c3ccc(OC)cc3)c3cc(C(C)(C)C)ccc3O2)s1
• InChI: InChI=1S/C25H28N4O7S3/c1-25(2,3)15-6-11-19-18(12-15)29(39(32,33)17-9-7-16(34-4)8-10-17)13-20(36-19)22(31)26-23-27-28-24(38-23)37-14-21(30)35-5/h6-12,20H,13-14H2,1-5H3,(H,26,27,31)
• InChIKey: IUCRUURZCHFYGS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133199892) is methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-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-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-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)c3ccc(OC)cc3)c3cc(C(C)(C)C)ccc3O2)s1.

What is the InChIKey of methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is IUCRUURZCHFYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S3/c1-25(2,3)15-6-11-19-18(12-15)29(39(32,33)17-9-7-16(34-4)8-10-17)13-20(36-19)22(31)26-23-27-28-24(38-23)37-14-21(30)35-5/h6-12,20H,13-14H2,1-5H3,(H,26,27,31).

What are the key properties of methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 592.72 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133199892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).