[2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate

C29H25N3O7S3 — CID 59971062

About [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate

[2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate (PubChem CID 59971062) has the molecular formula C29H25N3O7S3 and a molecular weight of 623.73 g/mol. Its IUPAC name is [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

• Compound Name: [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
• PubChem CID: 59971062
• Molecular Formula: C29H25N3O7S3
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.09
• IUPAC Name: [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
• SMILES: CCNOS(=O)(=O)CN1C(=Cc2sc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C29H25N3O7S3/c1-2-30-39-42(36,37)19-31-24-16-22(20-8-4-3-5-9-20)12-14-25(24)38-27(31)17-28-32(18-41(33,34)35)29-23-11-7-6-10-21(23)13-15-26(29)40-28/h3-17,30H,2,18-19H2,1H3
• InChIKey: DAMSEOOKVGPMRW-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 128.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

The IUPAC name of [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate (CID 59971062) is [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate.

What is the SMILES notation for [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

The canonical SMILES for [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate is CCNOS(=O)(=O)CN1C(=Cc2sc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

The InChIKey is DAMSEOOKVGPMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O7S3/c1-2-30-39-42(36,37)19-31-24-16-22(20-8-4-3-5-9-20)12-14-25(24)38-27(31)17-28-32(18-41(33,34)35)29-23-11-7-6-10-21(23)13-15-26(29)40-28/h3-17,30H,2,18-19H2,1H3.

What are the key properties of [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

[2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate has a molecular weight of 623.73 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-(ethylaminooxysulfonylmethyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 59971062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).