2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane

C28H31N3O5S — CID 160538225

About 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane

2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane (PubChem CID 160538225) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane.

Molecular Properties

• Compound Name: 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane
• PubChem CID: 160538225
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane
• SMILES: C.C.CCN1/C(=C/C=c2/s/c(=C/c3oc4ccccc4[n+]3CC(=O)[O-])n(CC)c2=O)Oc2ccccc21
• InChI: InChI=1S/C26H23N3O5S.2CH4/c1-3-27-17-9-5-7-11-19(17)33-22(27)14-13-21-26(32)28(4-2)24(35-21)15-23-29(16-25(30)31)18-10-6-8-12-20(18)34-23;;/h5-15H,3-4,16H2,1-2H3;2*1H4/b21-13+,22-14-
• InChIKey: QWKYKKMXGGAYHC-TWSGRGLPSA-N
• XLogP: 2.36
• TPSA: 91.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane?

The IUPAC name of 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane (CID 160538225) is 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane.

What is the SMILES notation for 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane?

The canonical SMILES for 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane is C.C.CCN1/C(=C/C=c2/s/c(=C/c3oc4ccccc4[n+]3CC(=O)[O-])n(CC)c2=O)Oc2ccccc21.

What is the InChIKey of 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane?

The InChIKey is QWKYKKMXGGAYHC-TWSGRGLPSA-N. The full InChI is InChI=1S/C26H23N3O5S.2CH4/c1-3-27-17-9-5-7-11-19(17)33-22(27)14-13-21-26(32)28(4-2)24(35-21)15-23-29(16-25(30)31)18-10-6-8-12-20(18)34-23;;/h5-15H,3-4,16H2,1-2H3;2*1H4/b21-13+,22-14-;;.

What are the key properties of 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane?

2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane has a molecular weight of 521.64 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane is sourced from PubChem (CID 160538225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).