3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C19H19N2O4S2+ — CID 53309711

IUPAC3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Oc2ccccc21
InChIInChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1
InChIKeyAHPYSIGATYXERL-UHFFFAOYSA-O
MW403.51 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 53309711) has the molecular formula C19H19N2O4S2+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID53309711
Molecular FormulaC19H19N2O4S2+
Molecular Weight403.51 g/mol
Exact Mass403.08
IUPAC Name3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Oc2ccccc21
InChIInChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1
InChIKeyAHPYSIGATYXERL-UHFFFAOYSA-O
XLogP3.29
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 53309711) is 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Oc2ccccc21.
What is the InChIKey of 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is AHPYSIGATYXERL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1.
What are the key properties of 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 403.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 53309711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).