3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide

C24H28N2O7S3Te — CID 88685996

IUPAC3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide
SMILESCCC(=Cc1sc2c([n+]1C)[Te]C1OCOC1=C2)C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C24H26N2O6S3Te.H2O/c1-4-15(10-21-25(2)23-20(34-21)13-18-24(36-23)32-14-31-18)11-22-26(8-5-9-35(27,28)29)17-12-16(30-3)6-7-19(17)33-22;/h6-7,10-13,24H,4-5,8-9,14H2,1-3H3;1H2
InChIKeyQDSZTEHSBZTJBO-UHFFFAOYSA-N
MW680.30 g/mol
LogP2.94
Rot. Bonds8

About 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide

3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide (PubChem CID 88685996) has the molecular formula C24H28N2O7S3Te and a molecular weight of 680.30 g/mol. Its IUPAC name is 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide.

Molecular Properties

Compound Name3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide
PubChem CID88685996
Molecular FormulaC24H28N2O7S3Te
Molecular Weight680.30 g/mol
Exact Mass682.01
IUPAC Name3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide
SMILESCCC(=Cc1sc2c([n+]1C)[Te]C1OCOC1=C2)C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C24H26N2O6S3Te.H2O/c1-4-15(10-21-25(2)23-20(34-21)13-18-24(36-23)32-14-31-18)11-22-26(8-5-9-35(27,28)29)17-12-16(30-3)6-7-19(17)33-22;/h6-7,10-13,24H,4-5,8-9,14H2,1-3H3;1H2
InChIKeyQDSZTEHSBZTJBO-UHFFFAOYSA-N
XLogP2.94
TPSA119.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?
The IUPAC name of 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide (CID 88685996) is 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide.
What is the SMILES notation for 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?
The canonical SMILES for 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide is CCC(=Cc1sc2c([n+]1C)[Te]C1OCOC1=C2)C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)O.[OH-].
What is the InChIKey of 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?
The InChIKey is QDSZTEHSBZTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S3Te.H2O/c1-4-15(10-21-25(2)23-20(34-21)13-18-24(36-23)32-14-31-18)11-22-26(8-5-9-35(27,28)29)17-12-16(30-3)6-7-19(17)33-22;/h6-7,10-13,24H,4-5,8-9,14H2,1-3H3;1H2.
What are the key properties of 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide?
3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide has a molecular weight of 680.30 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-[2-[(12-methyl-4,6-dioxa-10-thia-2-tellura-12-azoniatricyclo[7.3.0.03,7]dodeca-1(9),7,11-trien-11-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid hydroxide is sourced from PubChem (CID 88685996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).