2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid

C24H22N5O9S3+ — CID 157407520

About 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid

2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid (PubChem CID 157407520) has the molecular formula C24H22N5O9S3+ and a molecular weight of 620.67 g/mol. Its IUPAC name is 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid
• PubChem CID: 157407520
• Molecular Formula: C24H22N5O9S3+
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.06
• IUPAC Name: 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid
• SMILES: COc1cc2sc(-[n+]3nc(-c4ccc(C)cc4S(=O)(=O)O)nn3-c3ccc(OC)c(S(=O)(=O)O)c3)nc2cc1CO
• InChI: InChI=1S/C24H21N5O9S3/c1-13-4-6-16(21(8-13)40(31,32)33)23-26-28(15-5-7-18(37-2)22(10-15)41(34,35)36)29(27-23)24-25-17-9-14(12-30)19(38-3)11-20(17)39-24/h4-11,30H,12H2,1-3H3,(H-,31,32,33,34,35,36)/p+1
• InChIKey: BNWYODIPHWEBMY-UHFFFAOYSA-O
• XLogP: 2.13
• TPSA: 194.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?

The IUPAC name of 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid (CID 157407520) is 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?

The canonical SMILES for 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid is COc1cc2sc(-[n+]3nc(-c4ccc(C)cc4S(=O)(=O)O)nn3-c3ccc(OC)c(S(=O)(=O)O)c3)nc2cc1CO.

What is the InChIKey of 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?

The InChIKey is BNWYODIPHWEBMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N5O9S3/c1-13-4-6-16(21(8-13)40(31,32)33)23-26-28(15-5-7-18(37-2)22(10-15)41(34,35)36)29(27-23)24-25-17-9-14(12-30)19(38-3)11-20(17)39-24/h4-11,30H,12H2,1-3H3,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?

2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid has a molecular weight of 620.67 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(hydroxymethyl)-6-methoxy-1,3-benzothiazol-2-yl]-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 157407520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).