(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate

C10H8ClNO2S — CID 174707449

IUPAC(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate
SMILESCC(=O)Oc1cc(C)c2nc(Cl)sc2c1
InChIInChI=1S/C10H8ClNO2S/c1-5-3-7(14-6(2)13)4-8-9(5)12-10(11)15-8/h3-4H,1-2H3
InChIKeyUDVPDIPNGAHQRH-UHFFFAOYSA-N
MW241.70 g/mol
LogP3.18
Rot. Bonds1

About (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate

(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate (PubChem CID 174707449) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate.

Molecular Properties

Compound Name(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate
PubChem CID174707449
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate
SMILESCC(=O)Oc1cc(C)c2nc(Cl)sc2c1
InChIInChI=1S/C10H8ClNO2S/c1-5-3-7(14-6(2)13)4-8-9(5)12-10(11)15-8/h3-4H,1-2H3
InChIKeyUDVPDIPNGAHQRH-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate?
The IUPAC name of (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate (CID 174707449) is (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate.
What is the SMILES notation for (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate?
The canonical SMILES for (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate is CC(=O)Oc1cc(C)c2nc(Cl)sc2c1.
What is the InChIKey of (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate?
The InChIKey is UDVPDIPNGAHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-5-3-7(14-6(2)13)4-8-9(5)12-10(11)15-8/h3-4H,1-2H3.
What are the key properties of (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate?
(2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate has a molecular weight of 241.70 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methyl-1,3-benzothiazol-6-yl) acetate is sourced from PubChem (CID 174707449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).