(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate

C17H19N2O5S- — CID 2217341

IUPAC(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate
SMILESC=C1NC(=S)NC(c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)[C@@H]1C(C)=O
InChIInChI=1S/C17H20N2O5S/c1-8-14(9(2)20)15(19-17(25)18-8)11-5-6-12(13(7-11)23-4)24-10(3)16(21)22/h5-7,10,14-15H,1H2,2-4H3,(H,21,22)(H2,18,19,25)/p-1/t10-,14-,15?/m0/s1
InChIKeyMSXHHKMDIAVQOQ-BNVJPMHFSA-M
MW363.42 g/mol
LogP0.45
Rot. Bonds6

About (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate

(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate (PubChem CID 2217341) has the molecular formula C17H19N2O5S- and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate
PubChem CID2217341
Molecular FormulaC17H19N2O5S-
Molecular Weight363.42 g/mol
Exact Mass363.10
IUPAC Name(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate
SMILESC=C1NC(=S)NC(c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)[C@@H]1C(C)=O
InChIInChI=1S/C17H20N2O5S/c1-8-14(9(2)20)15(19-17(25)18-8)11-5-6-12(13(7-11)23-4)24-10(3)16(21)22/h5-7,10,14-15H,1H2,2-4H3,(H,21,22)(H2,18,19,25)/p-1/t10-,14-,15?/m0/s1
InChIKeyMSXHHKMDIAVQOQ-BNVJPMHFSA-M
XLogP0.45
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462419
(2S)-2-[4-[(4R)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462421
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
CID 4749089
methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 4157023
(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
CID 7126638
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
5-acetyl-4-methylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 3637129
ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2366456
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4747333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate (CID 2217341) is (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate is C=C1NC(=S)NC(c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)[C@@H]1C(C)=O.
What is the InChIKey of (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate?
The InChIKey is MSXHHKMDIAVQOQ-BNVJPMHFSA-M. The full InChI is InChI=1S/C17H20N2O5S/c1-8-14(9(2)20)15(19-17(25)18-8)11-5-6-12(13(7-11)23-4)24-10(3)16(21)22/h5-7,10,14-15H,1H2,2-4H3,(H,21,22)(H2,18,19,25)/p-1/t10-,14-,15?/m0/s1.
What are the key properties of (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate?
(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate has a molecular weight of 363.42 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 2217341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).