N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide

C17H14N2O2S — CID 71683091

IUPACN-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIInChI=1S/C17H14N2O2S/c20-15(11-10-12-6-2-1-3-7-12)19-17-18-14-9-5-4-8-13(14)16(21)22-17/h1-9H,10-11H2,(H,18,19,20)
InChIKeyKLNYLDYPZCWDDA-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.23
Rot. Bonds4

About N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide

N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide (PubChem CID 71683091) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide
PubChem CID71683091
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIInChI=1S/C17H14N2O2S/c20-15(11-10-12-6-2-1-3-7-12)19-17-18-14-9-5-4-8-13(14)16(21)22-17/h1-9H,10-11H2,(H,18,19,20)
InChIKeyKLNYLDYPZCWDDA-UHFFFAOYSA-N
XLogP3.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 806148
(4-Hydroxy-quinazolin-2-ylsulfanyl)-acetic acid
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Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
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3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
4(3H)-Quinazolinone, 2-methylthio-3-phenyl-
CID 64035

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide (CID 71683091) is N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1.
What is the InChIKey of N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide?
The InChIKey is KLNYLDYPZCWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-15(11-10-12-6-2-1-3-7-12)19-17-18-14-9-5-4-8-13(14)16(21)22-17/h1-9H,10-11H2,(H,18,19,20).
What are the key properties of N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide?
N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide has a molecular weight of 310.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-3,1-benzothiazin-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 71683091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).