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

C24H22N5O8S3+ — CID 157110669

IUPAC2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid
SMILESCCOc1ccc2nc(-[n+]3nc(-c4ccc(C)cc4S(=O)(=O)O)nn3-c3ccc(OC)c(S(=O)(=O)O)c3)sc2c1
InChIInChI=1S/C24H21N5O8S3/c1-4-37-16-7-9-18-20(13-16)38-24(25-18)29-27-23(17-8-5-14(2)11-21(17)39(30,31)32)26-28(29)15-6-10-19(36-3)22(12-15)40(33,34)35/h5-13H,4H2,1-3H3,(H-,30,31,32,33,34,35)/p+1
InChIKeyAGUUKVPURSYSRZ-UHFFFAOYSA-O
MW604.67 g/mol
LogP3.03
Rot. Bonds8

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

2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid (PubChem CID 157110669) has the molecular formula C24H22N5O8S3+ and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid
PubChem CID157110669
Molecular FormulaC24H22N5O8S3+
Molecular Weight604.67 g/mol
Exact Mass604.06
IUPAC Name2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid
SMILESCCOc1ccc2nc(-[n+]3nc(-c4ccc(C)cc4S(=O)(=O)O)nn3-c3ccc(OC)c(S(=O)(=O)O)c3)sc2c1
InChIInChI=1S/C24H21N5O8S3/c1-4-37-16-7-9-18-20(13-16)38-24(25-18)29-27-23(17-8-5-14(2)11-21(17)39(30,31)32)26-28(29)15-6-10-19(36-3)22(12-15)40(33,34)35/h5-13H,4H2,1-3H3,(H-,30,31,32,33,34,35)/p+1
InChIKeyAGUUKVPURSYSRZ-UHFFFAOYSA-O
XLogP3.03
TPSA174.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid (CID 157110669) is 2-[2-(6-ethoxy-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-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid is CCOc1ccc2nc(-[n+]3nc(-c4ccc(C)cc4S(=O)(=O)O)nn3-c3ccc(OC)c(S(=O)(=O)O)c3)sc2c1.
What is the InChIKey of 2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?
The InChIKey is AGUUKVPURSYSRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N5O8S3/c1-4-37-16-7-9-18-20(13-16)38-24(25-18)29-27-23(17-8-5-14(2)11-21(17)39(30,31)32)26-28(29)15-6-10-19(36-3)22(12-15)40(33,34)35/h5-13H,4H2,1-3H3,(H-,30,31,32,33,34,35)/p+1.
What are the key properties of 2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid?
2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid has a molecular weight of 604.67 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-sulfophenyl)tetrazol-2-ium-5-yl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 157110669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).