(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid

C21H18N2O5S — CID 2274449

IUPAC(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(O[C@H](C)C(=O)O)cc3)C(=O)NC2=S)c1
InChIInChI=1S/C21H18N2O5S/c1-12-4-3-5-15(10-12)23-19(25)17(18(24)22-21(23)29)11-14-6-8-16(9-7-14)28-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,29)/b17-11-/t13-/m1/s1
InChIKeyBWWGBSWDKXRQKR-GPLLRDDGSA-N
MW410.45 g/mol
LogP2.68
Rot. Bonds5

About (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid

(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 2274449) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID2274449
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(O[C@H](C)C(=O)O)cc3)C(=O)NC2=S)c1
InChIInChI=1S/C21H18N2O5S/c1-12-4-3-5-15(10-12)23-19(25)17(18(24)22-21(23)29)11-14-6-8-16(9-7-14)28-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,29)/b17-11-/t13-/m1/s1
InChIKeyBWWGBSWDKXRQKR-GPLLRDDGSA-N
XLogP2.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2175777
2-[4-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 44714939
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
CID 2279157
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(2S)-2-[2-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197500
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
propan-2-yl 2-[4-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (CID 2274449) is (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is Cc1cccc(N2C(=O)/C(=C\c3ccc(O[C@H](C)C(=O)O)cc3)C(=O)NC2=S)c1.
What is the InChIKey of (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is BWWGBSWDKXRQKR-GPLLRDDGSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-12-4-3-5-15(10-12)23-19(25)17(18(24)22-21(23)29)11-14-6-8-16(9-7-14)28-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,29)/b17-11-/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 410.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 2274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).