N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C20H17N3O3S — CID 55950050

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C20H17N3O3S/c1-2-13-6-5-7-14(10-13)22-19(25)12-21-18(24)11-17-20(26)23-15-8-3-4-9-16(15)27-17/h1,3-10,17H,11-12H2,(H,21,24)(H,22,25)(H,23,26)
InChIKeyRUTGMFOQKJNQPY-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.23
Rot. Bonds5

About N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55950050) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55950050
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C20H17N3O3S/c1-2-13-6-5-7-14(10-13)22-19(25)12-21-18(24)11-17-20(26)23-15-8-3-4-9-16(15)27-17/h1,3-10,17H,11-12H2,(H,21,24)(H,22,25)(H,23,26)
InChIKeyRUTGMFOQKJNQPY-UHFFFAOYSA-N
XLogP2.23
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 140511238
2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
CID 55532332
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
CID 2820270
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607732

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55950050) is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is C#Cc1cccc(NC(=O)CNC(=O)CC2Sc3ccccc3NC2=O)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is RUTGMFOQKJNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-13-6-5-7-14(10-13)22-19(25)12-21-18(24)11-17-20(26)23-15-8-3-4-9-16(15)27-17/h1,3-10,17H,11-12H2,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 379.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55950050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).