3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C29H28ClN2O8S3- — CID 20600297

IUPAC3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3cccs3)cc2[n+]1CCCSOO[O-]
InChIInChI=1S/C29H29ClN2O8S3/c1-2-20(17-29-32(12-5-15-43(34,35)36)24-19-22(30)8-10-26(24)38-29)16-28-31(11-4-14-42-40-39-33)23-18-21(7-9-25(23)37-28)27-6-3-13-41-27/h3,6-10,13,16-19H,2,4-5,11-12,14-15H2,1H3,(H-,33,34,35,36)/p-1
InChIKeyFYCIYVGOLCLMQB-UHFFFAOYSA-M
MW664.20 g/mol
LogP5.83
Rot. Bonds14

About 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 20600297) has the molecular formula C29H28ClN2O8S3- and a molecular weight of 664.20 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID20600297
Molecular FormulaC29H28ClN2O8S3-
Molecular Weight664.20 g/mol
Exact Mass663.07
IUPAC Name3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3cccs3)cc2[n+]1CCCSOO[O-]
InChIInChI=1S/C29H29ClN2O8S3/c1-2-20(17-29-32(12-5-15-43(34,35)36)24-19-22(30)8-10-26(24)38-29)16-28-31(11-4-14-42-40-39-33)23-18-21(7-9-25(23)37-28)27-6-3-13-41-27/h3,6-10,13,16-19H,2,4-5,11-12,14-15H2,1H3,(H-,33,34,35,36)/p-1
InChIKeyFYCIYVGOLCLMQB-UHFFFAOYSA-M
XLogP5.83
TPSA128.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.20
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 20600297) is 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(/C=C1\Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1oc2ccc(-c3cccs3)cc2[n+]1CCCSOO[O-].
What is the InChIKey of 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is FYCIYVGOLCLMQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29ClN2O8S3/c1-2-20(17-29-32(12-5-15-43(34,35)36)24-19-22(30)8-10-26(24)38-29)16-28-31(11-4-14-42-40-39-33)23-18-21(7-9-25(23)37-28)27-6-3-13-41-27/h3,6-10,13,16-19H,2,4-5,11-12,14-15H2,1H3,(H-,33,34,35,36)/p-1.
What are the key properties of 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 664.20 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20600297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).