3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide

C18H16Cl2N2OS — CID 24643115

IUPAC3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2OS/c1-11(13-7-6-12(19)10-14(13)20)21-17(23)8-9-18-22-15-4-2-3-5-16(15)24-18/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyCGPFFDLJANNCBJ-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.41
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide (PubChem CID 24643115) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
PubChem CID24643115
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2OS/c1-11(13-7-6-12(19)10-14(13)20)21-17(23)8-9-18-22-15-4-2-3-5-16(15)24-18/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyCGPFFDLJANNCBJ-UHFFFAOYSA-N
XLogP5.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8802852
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dimethoxyphenyl)ethyl]propanamide
CID 55579307
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 9441522
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
CID 142442834
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide (CID 24643115) is 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide is CC(NC(=O)CCc1nc2ccccc2s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide?
The InChIKey is CGPFFDLJANNCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c1-11(13-7-6-12(19)10-14(13)20)21-17(23)8-9-18-22-15-4-2-3-5-16(15)24-18/h2-7,10-11H,8-9H2,1H3,(H,21,23).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide has a molecular weight of 379.31 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 24643115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).