[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate

C18H16N2O4S — CID 4626865

IUPAC[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCOc1ccc2nc(NC(=O)c3ccc(OC(C)=O)cc3)sc2c1
InChIInChI=1S/C18H16N2O4S/c1-3-23-14-8-9-15-16(10-14)25-18(19-15)20-17(22)12-4-6-13(7-5-12)24-11(2)21/h4-10H,3H2,1-2H3,(H,19,20,22)
InChIKeyAJAQNVSVZWCRLX-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.87
Rot. Bonds5

About [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate

[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 4626865) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID4626865
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCOc1ccc2nc(NC(=O)c3ccc(OC(C)=O)cc3)sc2c1
InChIInChI=1S/C18H16N2O4S/c1-3-23-14-8-9-15-16(10-14)25-18(19-15)20-17(22)12-4-6-13(7-5-12)24-11(2)21/h4-10H,3H2,1-2H3,(H,19,20,22)
InChIKeyAJAQNVSVZWCRLX-UHFFFAOYSA-N
XLogP3.87
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
CID 2344214
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 27283138
4-(difluoromethylsulfonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 35996706
6-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 78859276

Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (CID 4626865) is [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is CCOc1ccc2nc(NC(=O)c3ccc(OC(C)=O)cc3)sc2c1.
What is the InChIKey of [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is AJAQNVSVZWCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-3-23-14-8-9-15-16(10-14)25-18(19-15)20-17(22)12-4-6-13(7-5-12)24-11(2)21/h4-10H,3H2,1-2H3,(H,19,20,22).
What are the key properties of [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 356.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 4626865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).