[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H18ClN3O5S — CID 55480213

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccc(Cl)cc2NC1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H18ClN3O5S/c1-11(18(26)24-20(28)22-13-5-3-2-4-6-13)29-17(25)10-16-19(27)23-14-9-12(21)7-8-15(14)30-16/h2-9,11,16H,10H2,1H3,(H,23,27)(H2,22,24,26,28)
InChIKeySIKMVCVLKZYVEH-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.42
Rot. Bonds5

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55480213) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55480213
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccc(Cl)cc2NC1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H18ClN3O5S/c1-11(18(26)24-20(28)22-13-5-3-2-4-6-13)29-17(25)10-16-19(27)23-14-9-12(21)7-8-15(14)30-16/h2-9,11,16H,10H2,1H3,(H,23,27)(H2,22,24,26,28)
InChIKeySIKMVCVLKZYVEH-UHFFFAOYSA-N
XLogP3.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274076
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42970820
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608054
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8949636
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607403
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607732
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55480213) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(OC(=O)CC1Sc2ccc(Cl)cc2NC1=O)C(=O)NC(=O)Nc1ccccc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is SIKMVCVLKZYVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-11(18(26)24-20(28)22-13-5-3-2-4-6-13)29-17(25)10-16-19(27)23-14-9-12(21)7-8-15(14)30-16/h2-9,11,16H,10H2,1H3,(H,23,27)(H2,22,24,26,28).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 447.90 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55480213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).