[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C18H14F2N2O4S — CID 2622024

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O4S/c19-11-6-5-10(7-12(11)20)21-16(23)9-26-17(24)8-15-18(25)22-13-3-1-2-4-14(13)27-15/h1-7,15H,8-9H2,(H,21,23)(H,22,25)/t15-/m0/s1
InChIKeySTMQCIGBXVWQNG-HNNXBMFYSA-N
MW392.38 g/mol
LogP2.95
Rot. Bonds5

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2622024) has the molecular formula C18H14F2N2O4S and a molecular weight of 392.38 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2622024
Molecular FormulaC18H14F2N2O4S
Molecular Weight392.38 g/mol
Exact Mass392.06
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O4S/c19-11-6-5-10(7-12(11)20)21-16(23)9-26-17(24)8-15-18(25)22-13-3-1-2-4-14(13)27-15/h1-7,15H,8-9H2,(H,21,23)(H,22,25)/t15-/m0/s1
InChIKeySTMQCIGBXVWQNG-HNNXBMFYSA-N
XLogP2.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2622024) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is STMQCIGBXVWQNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14F2N2O4S/c19-11-6-5-10(7-12(11)20)21-16(23)9-26-17(24)8-15-18(25)22-13-3-1-2-4-14(13)27-15/h1-7,15H,8-9H2,(H,21,23)(H,22,25)/t15-/m0/s1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 392.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2622024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).