2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid

C20H20N2O5S2 — CID 142666773

IUPAC2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
SMILESCC(=O)SC(Cc1ccccc1)C(=O)NC1CC(=O)N2C(=CC=CC2C(=O)O)S1
InChIInChI=1S/C20H20N2O5S2/c1-12(23)28-15(10-13-6-3-2-4-7-13)19(25)21-16-11-17(24)22-14(20(26)27)8-5-9-18(22)29-16/h2-9,14-16H,10-11H2,1H3,(H,21,25)(H,26,27)
InChIKeyOJGLZERQKBADDO-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.15
Rot. Bonds6

About 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid

2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid (PubChem CID 142666773) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
PubChem CID142666773
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Name2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
SMILESCC(=O)SC(Cc1ccccc1)C(=O)NC1CC(=O)N2C(=CC=CC2C(=O)O)S1
InChIInChI=1S/C20H20N2O5S2/c1-12(23)28-15(10-13-6-3-2-4-7-13)19(25)21-16-11-17(24)22-14(20(26)27)8-5-9-18(22)29-16/h2-9,14-16H,10-11H2,1H3,(H,21,25)(H,26,27)
InChIKeyOJGLZERQKBADDO-UHFFFAOYSA-N
XLogP2.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54559604
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139840383
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 10501507
(4S,7S,10aS)-4-[[(2S)-2-methylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 6426747

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid?
The IUPAC name of 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid (CID 142666773) is 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid.
What is the SMILES notation for 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid?
The canonical SMILES for 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid is CC(=O)SC(Cc1ccccc1)C(=O)NC1CC(=O)N2C(=CC=CC2C(=O)O)S1.
What is the InChIKey of 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid?
The InChIKey is OJGLZERQKBADDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-12(23)28-15(10-13-6-3-2-4-7-13)19(25)21-16-11-17(24)22-14(20(26)27)8-5-9-18(22)29-16/h2-9,14-16H,10-11H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid?
2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid is sourced from PubChem (CID 142666773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).