3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C31H35N2O7S3+ — CID 20710555

IUPAC3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C31H34N2O7S3/c1-4-23(20-30-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-28(26)41-30)19-29-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-27(31)40-29/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39)/p+1
InChIKeyAOTOPDLOZIJTBP-UHFFFAOYSA-O
MW643.83 g/mol
LogP6.29
Rot. Bonds11

About 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 20710555) has the molecular formula C31H35N2O7S3+ and a molecular weight of 643.83 g/mol. Its IUPAC name is 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID20710555
Molecular FormulaC31H35N2O7S3+
Molecular Weight643.83 g/mol
Exact Mass643.16
IUPAC Name3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C31H34N2O7S3/c1-4-23(20-30-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-28(26)41-30)19-29-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-27(31)40-29/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39)/p+1
InChIKeyAOTOPDLOZIJTBP-UHFFFAOYSA-O
XLogP6.29
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 20710555) is 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is AOTOPDLOZIJTBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N2O7S3/c1-4-23(20-30-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-28(26)41-30)19-29-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-27(31)40-29/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39)/p+1.
What are the key properties of 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 643.83 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5,6-dimethyl-2-[(2Z)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20710555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).