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

C19H20N2O4S2+2 — CID 134823955

IUPAC3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESC[n+]1c(Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)oc2ccccc21
InChIInChI=1S/C19H19N2O4S2/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/h2-5,7-10H,6,11-13H2,1H3/q+1/p+1
InChIKeyFSNVQGDHGJCPDH-UHFFFAOYSA-O
MW404.51 g/mol
LogP2.63
Rot. Bonds6

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

3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 134823955) has the molecular formula C19H20N2O4S2+2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID134823955
Molecular FormulaC19H20N2O4S2+2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESC[n+]1c(Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)oc2ccccc21
InChIInChI=1S/C19H19N2O4S2/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/h2-5,7-10H,6,11-13H2,1H3/q+1/p+1
InChIKeyFSNVQGDHGJCPDH-UHFFFAOYSA-O
XLogP2.63
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 134823955) is 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is C[n+]1c(Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)oc2ccccc21.
What is the InChIKey of 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is FSNVQGDHGJCPDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N2O4S2/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/h2-5,7-10H,6,11-13H2,1H3/q+1/p+1.
What are the key properties of 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 404.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 134823955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).