methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate

C19H13FN2O4S — CID 5009961

IUPACmethyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C19H13FN2O4S/c1-26-18(25)12-8-6-11(7-9-12)10-13-16(23)21-19(27)22(17(13)24)15-5-3-2-4-14(15)20/h2-10H,1H3,(H,21,23,27)
InChIKeyXLUQWNKHOKHJOD-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.44
Rot. Bonds3

About methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate

methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate (PubChem CID 5009961) has the molecular formula C19H13FN2O4S and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
PubChem CID5009961
Molecular FormulaC19H13FN2O4S
Molecular Weight384.39 g/mol
Exact Mass384.06
IUPAC Namemethyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C19H13FN2O4S/c1-26-18(25)12-8-6-11(7-9-12)10-13-16(23)21-19(27)22(17(13)24)15-5-3-2-4-14(15)20/h2-10H,1H3,(H,21,23,27)
InChIKeyXLUQWNKHOKHJOD-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 124601411
(2R)-2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]propanoate
CID 2177052
methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 124532768
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46498539
4-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 124601406
(5E)-1-(2-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 802131
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368
1-(2-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3638426

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate (CID 5009961) is methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
The InChIKey is XLUQWNKHOKHJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4S/c1-26-18(25)12-8-6-11(7-9-12)10-13-16(23)21-19(27)22(17(13)24)15-5-3-2-4-14(15)20/h2-10H,1H3,(H,21,23,27).
What are the key properties of methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate?
methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate has a molecular weight of 384.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate is sourced from PubChem (CID 5009961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).