(3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate

C19H23NO4S2 — CID 57170153

IUPAC(3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate
SMILESCCN1c2cc(C)c(OC)cc2SC1(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S2/c1-6-20-16-11-14(3)17(23-5)12-18(16)25-19(20,4)24-26(21,22)15-9-7-13(2)8-10-15/h7-12H,6H2,1-5H3
InChIKeyPCBFFPDNBAEHHS-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.32
Rot. Bonds5

About (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate

(3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate (PubChem CID 57170153) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate
PubChem CID57170153
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name(3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate
SMILESCCN1c2cc(C)c(OC)cc2SC1(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S2/c1-6-20-16-11-14(3)17(23-5)12-18(16)25-19(20,4)24-26(21,22)15-9-7-13(2)8-10-15/h7-12H,6H2,1-5H3
InChIKeyPCBFFPDNBAEHHS-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate (CID 57170153) is (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate is CCN1c2cc(C)c(OC)cc2SC1(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate?
The InChIKey is PCBFFPDNBAEHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-6-20-16-11-14(3)17(23-5)12-18(16)25-19(20,4)24-26(21,22)15-9-7-13(2)8-10-15/h7-12H,6H2,1-5H3.
What are the key properties of (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate?
(3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate has a molecular weight of 393.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57170153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).