[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate

C18H16N2O3S — CID 10688514

IUPAC[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate
SMILESCC(=O)Nc1ccc(-c2nc3c(OC(C)=O)cccc3s2)cc1C
InChIInChI=1S/C18H16N2O3S/c1-10-9-13(7-8-14(10)19-11(2)21)18-20-17-15(23-12(3)22)5-4-6-16(17)24-18/h4-9H,1-3H3,(H,19,21)
InChIKeyVLFMITOMWKNUBY-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.16
Rot. Bonds3

About [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate

[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate (PubChem CID 10688514) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate.

Molecular Properties

Compound Name[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate
PubChem CID10688514
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate
SMILESCC(=O)Nc1ccc(-c2nc3c(OC(C)=O)cccc3s2)cc1C
InChIInChI=1S/C18H16N2O3S/c1-10-9-13(7-8-14(10)19-11(2)21)18-20-17-15(23-12(3)22)5-4-6-16(17)24-18/h4-9H,1-3H3,(H,19,21)
InChIKeyVLFMITOMWKNUBY-UHFFFAOYSA-N
XLogP4.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate
CID 10497893
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509683
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 46381200
(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
CID 15676484
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-ethylbenzamide
CID 46502801
(4-methyl-1,3-benzothiazol-2-yl) acetate
CID 21327492

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate?
The IUPAC name of [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate (CID 10688514) is [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate.
What is the SMILES notation for [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate?
The canonical SMILES for [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate is CC(=O)Nc1ccc(-c2nc3c(OC(C)=O)cccc3s2)cc1C.
What is the InChIKey of [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate?
The InChIKey is VLFMITOMWKNUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-9-13(7-8-14(10)19-11(2)21)18-20-17-15(23-12(3)22)5-4-6-16(17)24-18/h4-9H,1-3H3,(H,19,21).
What are the key properties of [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate?
[2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate has a molecular weight of 340.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-3-methylphenyl)-1,3-benzothiazol-4-yl] acetate is sourced from PubChem (CID 10688514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).