[(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate

C19H15BrClN2O7S4- — CID 59893197

About [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate

[(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate (PubChem CID 59893197) has the molecular formula C19H15BrClN2O7S4- and a molecular weight of 626.96 g/mol. Its IUPAC name is [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate
• PubChem CID: 59893197
• Molecular Formula: C19H15BrClN2O7S4-
• Molecular Weight: 626.96 g/mol
• Exact Mass: 624.86
• IUPAC Name: [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate
• SMILES: CCC(=C/c1sc2sc(Br)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(Cl)cc2N1CS(=O)(=O)[O-]
• InChI: InChI=1S/C19H16BrClN2O7S4/c1-2-11(6-18-23(10-34(27,28)29)14-8-16(20)31-19(14)32-18)5-17-22(9-33(24,25)26)13-7-12(21)3-4-15(13)30-17/h3-8H,2,9-10H2,1H3,(H-,24,25,26,27,28,29)/p-1
• InChIKey: YHPSTJQTDXUHKA-UHFFFAOYSA-M
• XLogP: 4.21
• TPSA: 130.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.96
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate?

The IUPAC name of [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate (CID 59893197) is [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate.

What is the SMILES notation for [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate?

The canonical SMILES for [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate is CCC(=C/c1sc2sc(Br)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(Cl)cc2N1CS(=O)(=O)[O-].

What is the InChIKey of [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate?

The InChIKey is YHPSTJQTDXUHKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16BrClN2O7S4/c1-2-11(6-18-23(10-34(27,28)29)14-8-16(20)31-19(14)32-18)5-17-22(9-33(24,25)26)13-7-12(21)3-4-15(13)30-17/h3-8H,2,9-10H2,1H3,(H-,24,25,26,27,28,29)/p-1.

What are the key properties of [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate?

[(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate has a molecular weight of 626.96 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(2Z)-2-[[5-bromo-1-(sulfonatomethyl)thieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzoxazol-3-yl]methanesulfonate is sourced from PubChem (CID 59893197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).