2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid

C22H18N5O9S3+ — CID 138719437

IUPAC2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCOc1ccc2nc(-[n+]3nc(-c4ccc(O)c(S(=O)(=O)O)c4)nn3-c3cc(S(=O)(=O)O)ccc3OC)sc2c1
InChIInChI=1S/C22H17N5O9S3/c1-35-13-4-6-15-19(10-13)37-22(23-15)27-25-21(12-3-7-17(28)20(9-12)39(32,33)34)24-26(27)16-11-14(38(29,30)31)5-8-18(16)36-2/h3-11H,1-2H3,(H2-,24,25,28,29,30,31,32,33,34)/p+1
InChIKeyGVBGLFQFSFNVCB-UHFFFAOYSA-O
MW592.61 g/mol
LogP2.04
Rot. Bonds7

About 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid

2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (PubChem CID 138719437) has the molecular formula C22H18N5O9S3+ and a molecular weight of 592.61 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
PubChem CID138719437
Molecular FormulaC22H18N5O9S3+
Molecular Weight592.61 g/mol
Exact Mass592.03
IUPAC Name2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCOc1ccc2nc(-[n+]3nc(-c4ccc(O)c(S(=O)(=O)O)c4)nn3-c3cc(S(=O)(=O)O)ccc3OC)sc2c1
InChIInChI=1S/C22H17N5O9S3/c1-35-13-4-6-15-19(10-13)37-22(23-15)27-25-21(12-3-7-17(28)20(9-12)39(32,33)34)24-26(27)16-11-14(38(29,30)31)5-8-18(16)36-2/h3-11H,1-2H3,(H2-,24,25,28,29,30,31,32,33,34)/p+1
InChIKeyGVBGLFQFSFNVCB-UHFFFAOYSA-O
XLogP2.04
TPSA194.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (CID 138719437) is 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is COc1ccc2nc(-[n+]3nc(-c4ccc(O)c(S(=O)(=O)O)c4)nn3-c3cc(S(=O)(=O)O)ccc3OC)sc2c1.
What is the InChIKey of 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The InChIKey is GVBGLFQFSFNVCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N5O9S3/c1-35-13-4-6-15-19(10-13)37-22(23-15)27-25-21(12-3-7-17(28)20(9-12)39(32,33)34)24-26(27)16-11-14(38(29,30)31)5-8-18(16)36-2/h3-11H,1-2H3,(H2-,24,25,28,29,30,31,32,33,34)/p+1.
What are the key properties of 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid has a molecular weight of 592.61 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-sulfophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 138719437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).