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[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C20H19ClN2O4S — CID 8922292

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-13(20(26)22-15-8-6-14(21)7-9-15)27-19(25)10-11-23-16-4-2-3-5-17(16)28-12-18(23)24/h2-9,13H,10-12H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyVAODVORWDWYEHQ-ZDUSSCGKSA-N
MW418.90 g/mol
LogP3.74
Rot. Bonds6

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922292) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922292
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-13(20(26)22-15-8-6-14(21)7-9-15)27-19(25)10-11-23-16-4-2-3-5-17(16)28-12-18(23)24/h2-9,13H,10-12H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyVAODVORWDWYEHQ-ZDUSSCGKSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922292) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is C[C@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is VAODVORWDWYEHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-13(20(26)22-15-8-6-14(21)7-9-15)27-19(25)10-11-23-16-4-2-3-5-17(16)28-12-18(23)24/h2-9,13H,10-12H2,1H3,(H,22,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 418.90 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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