(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate

C21H16FN2O6S- — CID 2177052

IUPAC(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-]
InChIInChI=1S/C21H17FN2O6S/c1-11(20(27)28)30-16-8-7-12(10-17(16)29-2)9-13-18(25)23-21(31)24(19(13)26)15-6-4-3-5-14(15)22/h3-11H,1-2H3,(H,27,28)(H,23,25,31)/p-1/b13-9+/t11-/m1/s1
InChIKeyVYFPHMFAAXSXCZ-VSXLWIIGSA-M
MW443.43 g/mol
LogP1.18
Rot. Bonds6

About (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate

(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate (PubChem CID 2177052) has the molecular formula C21H16FN2O6S- and a molecular weight of 443.43 g/mol. Its IUPAC name is (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate
PubChem CID2177052
Molecular FormulaC21H16FN2O6S-
Molecular Weight443.43 g/mol
Exact Mass443.07
IUPAC Name(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-]
InChIInChI=1S/C21H17FN2O6S/c1-11(20(27)28)30-16-8-7-12(10-17(16)29-2)9-13-18(25)23-21(31)24(19(13)26)15-6-4-3-5-14(15)22/h3-11H,1-2H3,(H,27,28)(H,23,25,31)/p-1/b13-9+/t11-/m1/s1
InChIKeyVYFPHMFAAXSXCZ-VSXLWIIGSA-M
XLogP1.18
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
(2S)-2-[2-ethoxy-4-[(E)-[1-(2-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
CID 2243969
(5E)-1-(2-methoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126175022
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 5009961
(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
CID 2245628
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082165
4-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126202416
(5E)-1-(2-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532917
(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-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 2930333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate (CID 2177052) is (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate is COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-].
What is the InChIKey of (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate?
The InChIKey is VYFPHMFAAXSXCZ-VSXLWIIGSA-M. The full InChI is InChI=1S/C21H17FN2O6S/c1-11(20(27)28)30-16-8-7-12(10-17(16)29-2)9-13-18(25)23-21(31)24(19(13)26)15-6-4-3-5-14(15)22/h3-11H,1-2H3,(H,27,28)(H,23,25,31)/p-1/b13-9+/t11-/m1/s1.
What are the key properties of (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate?
(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate has a molecular weight of 443.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 2177052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).