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

C18H14F2N2O4S — CID 2622022

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-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-/m1/s1
InChIKeySTMQCIGBXVWQNG-OAHLLOKOSA-N
MW392.38 g/mol
LogP2.95
Rot. Bonds5

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

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2622022) 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-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2622022
Molecular FormulaC18H14F2N2O4S
Molecular Weight392.38 g/mol
Exact Mass392.06
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-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-/m1/s1
InChIKeySTMQCIGBXVWQNG-OAHLLOKOSA-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

Analyze [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

Ethyl 2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetate
CID 2778792
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
Methyl (3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate
CID 651862
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 648790
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4030942
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 3227668
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
CID 2128135
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester
CID 2999112
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 4855822
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 5185901

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2622022) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-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-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is STMQCIGBXVWQNG-OAHLLOKOSA-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-/m1/s1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(2R)-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-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2622022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).