N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C19H18Cl2N2O2S — CID 9427016

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)CSc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2N2O2S/c1-12(14-7-6-13(20)10-15(14)21)22-18(24)8-9-23-16-4-2-3-5-17(16)26-11-19(23)25/h2-7,10,12H,8-9,11H2,1H3,(H,22,24)/t12-/m0/s1
InChIKeyJEGKOQVCOOVCPH-LBPRGKRZSA-N
MW409.34 g/mol
LogP4.70
Rot. Bonds5

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

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 9427016) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID9427016
Molecular FormulaC19H18Cl2N2O2S
Molecular Weight409.34 g/mol
Exact Mass408.05
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)CSc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2N2O2S/c1-12(14-7-6-13(20)10-15(14)21)22-18(24)8-9-23-16-4-2-3-5-17(16)26-11-19(23)25/h2-7,10,12H,8-9,11H2,1H3,(H,22,24)/t12-/m0/s1
InChIKeyJEGKOQVCOOVCPH-LBPRGKRZSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9225152
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9263905
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46479053
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351
(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
CID 9227813
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
N-(4-bromo-2-chlorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16563148
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35236252
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 9427016) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is C[C@H](NC(=O)CCN1C(=O)CSc2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is JEGKOQVCOOVCPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c1-12(14-7-6-13(20)10-15(14)21)22-18(24)8-9-23-16-4-2-3-5-17(16)26-11-19(23)25/h2-7,10,12H,8-9,11H2,1H3,(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 409.34 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 9427016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).