methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate

C32H34N4O10S — CID 91189340

About methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate

methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate (PubChem CID 91189340) has the molecular formula C32H34N4O10S and a molecular weight of 666.71 g/mol. Its IUPAC name is methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
• PubChem CID: 91189340
• Molecular Formula: C32H34N4O10S
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.20
• IUPAC Name: methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
• SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)C(=Cc1ccc(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1)NC(C)=O
• InChI: InChI=1S/C32H34N4O10S/c1-21(37)34-24(31(40)33-15-6-7-16-45-27-12-8-11-26(38)30(27)32(41)44-2)17-23-13-14-25(36-19-29(39)35-47(36,42)43)28(18-23)46-20-22-9-4-3-5-10-22/h3-5,8-14,17-19,35,38-39H,6-7,15-16,20H2,1-2H3,(H,33,40)(H,34,37)
• InChIKey: QIYDQESTCOSXKE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 192.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate?

The IUPAC name of methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate (CID 91189340) is methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate.

What is the SMILES notation for methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate?

The canonical SMILES for methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate is COC(=O)c1c(O)cccc1OCCCCNC(=O)C(=Cc1ccc(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1)NC(C)=O.

What is the InChIKey of methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate?

The InChIKey is QIYDQESTCOSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O10S/c1-21(37)34-24(31(40)33-15-6-7-16-45-27-12-8-11-26(38)30(27)32(41)44-2)17-23-13-14-25(36-19-29(39)35-47(36,42)43)28(18-23)46-20-22-9-4-3-5-10-22/h3-5,8-14,17-19,35,38-39H,6-7,15-16,20H2,1-2H3,(H,33,40)(H,34,37).

What are the key properties of methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate?

methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate has a molecular weight of 666.71 g/mol, XLogP of 3.22, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate is sourced from PubChem (CID 91189340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).