acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate

C42H42F3N5O21S — CID 25144558

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate (PubChem CID 25144558) has the molecular formula C42H42F3N5O21S and a molecular weight of 1041.87 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate.

Molecular Properties

• Compound Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate
• PubChem CID: 25144558
• Molecular Formula: C42H42F3N5O21S
• Molecular Weight: 1041.87 g/mol
• Exact Mass: 1041.20
• IUPAC Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate
• SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(-c3nnc(NC(=O)C(F)(F)F)s3)c(=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
• InChI: InChI=1S/C42H42F3N5O21S/c1-22-6-7-29(49(14-34(55)67-18-63-23(2)51)15-35(56)68-19-64-24(3)52)32(10-22)61-8-9-62-33-12-27-11-28(38-47-48-41(72-38)46-40(60)42(43,44)45)39(59)71-31(27)13-30(33)50(16-36(57)69-20-65-25(4)53)17-37(58)70-21-66-26(5)54/h6-7,10-13H,8-9,14-21H2,1-5H3,(H,46,48,60)
• InChIKey: BZQWPLNRMUSXKC-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 320.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.87
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate?

The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate (CID 25144558) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate.

What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate?

The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(-c3nnc(NC(=O)C(F)(F)F)s3)c(=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.

What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate?

The InChIKey is BZQWPLNRMUSXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3N5O21S/c1-22-6-7-29(49(14-34(55)67-18-63-23(2)51)15-35(56)68-19-64-24(3)52)32(10-22)61-8-9-62-33-12-27-11-28(38-47-48-41(72-38)46-40(60)42(43,44)45)39(59)71-31(27)13-30(33)50(16-36(57)69-20-65-25(4)53)17-37(58)70-21-66-26(5)54/h6-7,10-13H,8-9,14-21H2,1-5H3,(H,46,48,60).

What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate?

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate has a molecular weight of 1041.87 g/mol, XLogP of 2.45, 25 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate is sourced from PubChem (CID 25144558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).