1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea

C17H16N4O3S — CID 2820270

IUPAC1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
SMILESO=C(CC1Sc2ccccc2NC1=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C17H16N4O3S/c22-15(20-21-17(24)18-11-6-2-1-3-7-11)10-14-16(23)19-12-8-4-5-9-13(12)25-14/h1-9,14H,10H2,(H,19,23)(H,20,22)(H2,18,21,24)
InChIKeyIJALIXYJGIIHJR-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.34
Rot. Bonds3

About 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea

1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea (PubChem CID 2820270) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
PubChem CID2820270
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
SMILESO=C(CC1Sc2ccccc2NC1=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C17H16N4O3S/c22-15(20-21-17(24)18-11-6-2-1-3-7-11)10-14-16(23)19-12-8-4-5-9-13(12)25-14/h1-9,14H,10H2,(H,19,23)(H,20,22)(H2,18,21,24)
InChIKeyIJALIXYJGIIHJR-UHFFFAOYSA-N
XLogP2.34
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 51134753
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-pyridin-3-ylacetamide
CID 11837209
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea (CID 2820270) is 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea is O=C(CC1Sc2ccccc2NC1=O)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea?
The InChIKey is IJALIXYJGIIHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-15(20-21-17(24)18-11-6-2-1-3-7-11)10-14-16(23)19-12-8-4-5-9-13(12)25-14/h1-9,14H,10H2,(H,19,23)(H,20,22)(H2,18,21,24).
What are the key properties of 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea?
1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea has a molecular weight of 356.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea is sourced from PubChem (CID 2820270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).