3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate

C19H18N2O4S — CID 60554573

IUPAC3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1cccc(C(=O)OCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2O4S/c20-17(22)12-25-14-6-3-5-13(11-14)19(23)24-10-4-9-18-21-15-7-1-2-8-16(15)26-18/h1-3,5-8,11H,4,9-10,12H2,(H2,20,22)
InChIKeyDBIPYINXLKLQBX-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.95
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate

3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate (PubChem CID 60554573) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate
PubChem CID60554573
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1cccc(C(=O)OCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2O4S/c20-17(22)12-25-14-6-3-5-13(11-14)19(23)24-10-4-9-18-21-15-7-1-2-8-16(15)26-18/h1-3,5-8,11H,4,9-10,12H2,(H2,20,22)
InChIKeyDBIPYINXLKLQBX-UHFFFAOYSA-N
XLogP2.95
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
2-(3-acetylphenoxy)-N-[2-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 25494031
3-(1,3-benzothiazol-2-yl)propyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 52722170
4-(2-amino-2-oxoethoxy)-N-(1,3-benzothiazol-2-ylmethyl)benzamide
CID 24543302
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8840769
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 78810551
2-[3-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 134048765
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate (CID 60554573) is 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1cccc(C(=O)OCCCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is DBIPYINXLKLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-17(22)12-25-14-6-3-5-13(11-14)19(23)24-10-4-9-18-21-15-7-1-2-8-16(15)26-18/h1-3,5-8,11H,4,9-10,12H2,(H2,20,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate?
3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)propyl 3-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 60554573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).