2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

C33H36N2O7S3 — CID 15066389

About 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 15066389) has the molecular formula C33H36N2O7S3 and a molecular weight of 668.86 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
• PubChem CID: 15066389
• Molecular Formula: C33H36N2O7S3
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.17
• IUPAC Name: 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
• SMILES: CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-])=C\c1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O
• InChI: InChI=1S/C33H36N2O7S3/c1-4-25(21-33-35(14-8-9-16-44(36,37)38)29-18-23(2)24(3)19-31(29)43-33)20-32-34(15-17-45(39,40)41)28-22-27(12-13-30(28)42-32)26-10-6-5-7-11-26/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41)
• InChIKey: KJYJUERSVXNBHN-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

The IUPAC name of 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (CID 15066389) is 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate.

What is the SMILES notation for 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

The canonical SMILES for 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-])=C\c1sc2cc(C)c(C)cc2[n+]1CCCCS(=O)(=O)O.

What is the InChIKey of 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

The InChIKey is KJYJUERSVXNBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7S3/c1-4-25(21-33-35(14-8-9-16-44(36,37)38)29-18-23(2)24(3)19-31(29)43-33)20-32-34(15-17-45(39,40)41)28-22-27(12-13-30(28)42-32)26-10-6-5-7-11-26/h5-7,10-13,18-22H,4,8-9,14-17H2,1-3H3,(H-,36,37,38,39,40,41).

What are the key properties of 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?

2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 668.86 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(2E)-2-[[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate is sourced from PubChem (CID 15066389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).