4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide

C20H20ClN3O3S — CID 55876746

IUPAC4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-27-11-10-22-20(26)14-7-6-13(12-15(14)21)23-18(25)8-9-19-24-16-4-2-3-5-17(16)28-19/h2-7,12H,8-11H2,1H3,(H,22,26)(H,23,25)
InChIKeyARCVIWMQRPMMBI-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.90
Rot. Bonds8

About 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide

4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide (PubChem CID 55876746) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide
PubChem CID55876746
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-27-11-10-22-20(26)14-7-6-13(12-15(14)21)23-18(25)8-9-19-24-16-4-2-3-5-17(16)28-19/h2-7,12H,8-11H2,1H3,(H,22,26)(H,23,25)
InChIKeyARCVIWMQRPMMBI-UHFFFAOYSA-N
XLogP3.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
N-[3-[3-chloro-4-(2-methoxyethylcarbamoyl)anilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55877259
methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781761
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
2-chloro-N-(2-methoxyethyl)-4-[[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide
CID 55877767
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 26593218
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide (CID 55876746) is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide?
The InChIKey is ARCVIWMQRPMMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-27-11-10-22-20(26)14-7-6-13(12-15(14)21)23-18(25)8-9-19-24-16-4-2-3-5-17(16)28-19/h2-7,12H,8-11H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide?
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide has a molecular weight of 417.92 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 55876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).