5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid

C16H16ClNO3S3 — CID 87614576

IUPAC5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
SMILESCSc1nc2cc(Cl)ccc2s1.Cc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C8H6ClNS2.C8H10O3S/c1-11-8-10-6-4-5(9)2-3-7(6)12-8;1-6-3-4-8(5-7(6)2)12(9,10)11/h2-4H,1H3;3-5H,1-2H3,(H,9,10,11)
InChIKeyVBIXDMYZOZMVQQ-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.22
Rot. Bonds2

About 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid

5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid (PubChem CID 87614576) has the molecular formula C16H16ClNO3S3 and a molecular weight of 401.96 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
PubChem CID87614576
Molecular FormulaC16H16ClNO3S3
Molecular Weight401.96 g/mol
Exact Mass401.00
IUPAC Name5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
SMILESCSc1nc2cc(Cl)ccc2s1.Cc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C8H6ClNS2.C8H10O3S/c1-11-8-10-6-4-5(9)2-3-7(6)12-8;1-6-3-4-8(5-7(6)2)12(9,10)11/h2-4H,1H3;3-5H,1-2H3,(H,9,10,11)
InChIKeyVBIXDMYZOZMVQQ-UHFFFAOYSA-N
XLogP5.22
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid (CID 87614576) is 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid is CSc1nc2cc(Cl)ccc2s1.Cc1ccc(S(=O)(=O)O)cc1C.
What is the InChIKey of 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid?
The InChIKey is VBIXDMYZOZMVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS2.C8H10O3S/c1-11-8-10-6-4-5(9)2-3-7(6)12-8;1-6-3-4-8(5-7(6)2)12(9,10)11/h2-4H,1H3;3-5H,1-2H3,(H,9,10,11).
What are the key properties of 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid?
5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid has a molecular weight of 401.96 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 87614576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).