3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C28H35NO5S3 — CID 59945157

IUPAC3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\C1=C(CC)C2C=C(OC)C=CC2S1
InChIInChI=1S/C28H35NO5S3/c1-5-8-19(15-27-22(6-2)23-17-20(33-3)9-11-25(23)35-27)16-28-29(13-7-14-37(30,31)32)24-18-21(34-4)10-12-26(24)36-28/h9-12,15-18,23,25H,5-8,13-14H2,1-4H3,(H,30,31,32)/b19-15+,28-16-
InChIKeyXOLRIYYLDOVPBB-POPDPWEWSA-N
MW561.79 g/mol
LogP6.95
Rot. Bonds11

About 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59945157) has the molecular formula C28H35NO5S3 and a molecular weight of 561.79 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID59945157
Molecular FormulaC28H35NO5S3
Molecular Weight561.79 g/mol
Exact Mass561.17
IUPAC Name3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\C1=C(CC)C2C=C(OC)C=CC2S1
InChIInChI=1S/C28H35NO5S3/c1-5-8-19(15-27-22(6-2)23-17-20(33-3)9-11-25(23)35-27)16-28-29(13-7-14-37(30,31)32)24-18-21(34-4)10-12-26(24)36-28/h9-12,15-18,23,25H,5-8,13-14H2,1-4H3,(H,30,31,32)/b19-15+,28-16-
InChIKeyXOLRIYYLDOVPBB-POPDPWEWSA-N
XLogP6.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59945157) is 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)O)=C\C1=C(CC)C2C=C(OC)C=CC2S1.
What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is XOLRIYYLDOVPBB-POPDPWEWSA-N. The full InChI is InChI=1S/C28H35NO5S3/c1-5-8-19(15-27-22(6-2)23-17-20(33-3)9-11-25(23)35-27)16-28-29(13-7-14-37(30,31)32)24-18-21(34-4)10-12-26(24)36-28/h9-12,15-18,23,25H,5-8,13-14H2,1-4H3,(H,30,31,32)/b19-15+,28-16-.
What are the key properties of 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 561.79 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E)-2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1-benzothiophen-2-yl)methylidene]pentylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59945157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).