3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide

C20H21ClN2O3S — CID 55891236

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
SMILESCCOc1c(Cl)cc(CNC(=O)CCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H21ClN2O3S/c1-3-26-20-14(21)10-13(11-16(20)25-2)12-22-18(24)8-9-19-23-15-6-4-5-7-17(15)27-19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGYFHZQAURKZTCD-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.61
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide (PubChem CID 55891236) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
PubChem CID55891236
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
SMILESCCOc1c(Cl)cc(CNC(=O)CCc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H21ClN2O3S/c1-3-26-20-14(21)10-13(11-16(20)25-2)12-22-18(24)8-9-19-23-15-6-4-5-7-17(15)27-19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGYFHZQAURKZTCD-UHFFFAOYSA-N
XLogP4.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011
3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
CID 9398643
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55891488
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide (CID 55891236) is 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide is CCOc1c(Cl)cc(CNC(=O)CCc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
The InChIKey is GYFHZQAURKZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-3-26-20-14(21)10-13(11-16(20)25-2)12-22-18(24)8-9-19-23-15-6-4-5-7-17(15)27-19/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide has a molecular weight of 404.92 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 55891236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).