2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid

C20H20N2O4S — CID 102481576

IUPAC2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(=O)O)CS/C2=N\c2ccccc2)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-17-9-7-14(8-10-17)12-22-19(25)15(11-18(23)24)13-27-20(22)21-16-5-3-2-4-6-16/h2-10,15H,11-13H2,1H3,(H,23,24)/b21-20-
InChIKeyBGWJHOYUHOFKSB-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.55
Rot. Bonds6

About 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid

2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid (PubChem CID 102481576) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid
PubChem CID102481576
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(=O)O)CS/C2=N\c2ccccc2)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-17-9-7-14(8-10-17)12-22-19(25)15(11-18(23)24)13-27-20(22)21-16-5-3-2-4-6-16/h2-10,15H,11-13H2,1H3,(H,23,24)/b21-20-
InChIKeyBGWJHOYUHOFKSB-MRCUWXFGSA-N
XLogP3.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 40938601
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
2-[(5R)-3-benzyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 41245251
N-(3,5-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4677575
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
2-[(5R)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776722
2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776725
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
1-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-3-phenylpropan-1-one
CID 7916332
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid (CID 102481576) is 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid is COc1ccc(CN2C(=O)C(CC(=O)O)CS/C2=N\c2ccccc2)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid?
The InChIKey is BGWJHOYUHOFKSB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-17-9-7-14(8-10-17)12-22-19(25)15(11-18(23)24)13-27-20(22)21-16-5-3-2-4-6-16/h2-10,15H,11-13H2,1H3,(H,23,24)/b21-20-.
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid?
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid has a molecular weight of 384.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-5-yl]acetic acid is sourced from PubChem (CID 102481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).