ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate

C14H14F3N3O4S — CID 42927248

IUPACethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H14F3N3O4S/c1-2-24-13(23)20-19-11(21)6-10-12(22)18-8-5-7(14(15,16)17)3-4-9(8)25-10/h3-5,10H,2,6H2,1H3,(H,18,22)(H,19,21)(H,20,23)
InChIKeyKGQIGCFPTFOPLC-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.29
Rot. Bonds3

About ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate

ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate (PubChem CID 42927248) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
PubChem CID42927248
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Nameethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C14H14F3N3O4S/c1-2-24-13(23)20-19-11(21)6-10-12(22)18-8-5-7(14(15,16)17)3-4-9(8)25-10/h3-5,10H,2,6H2,1H3,(H,18,22)(H,19,21)(H,20,23)
InChIKeyKGQIGCFPTFOPLC-UHFFFAOYSA-N
XLogP2.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1190330
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate
CID 30844708
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate?
The IUPAC name of ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate (CID 42927248) is ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate is CCOC(=O)NNC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate?
The InChIKey is KGQIGCFPTFOPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-2-24-13(23)20-19-11(21)6-10-12(22)18-8-5-7(14(15,16)17)3-4-9(8)25-10/h3-5,10H,2,6H2,1H3,(H,18,22)(H,19,21)(H,20,23).
What are the key properties of ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate?
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate has a molecular weight of 377.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate is sourced from PubChem (CID 42927248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).