3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C24H18N2O6S — CID 1006718

IUPAC3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCOc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3C)o2)C(=O)NC1=S
InChIInChI=1S/C24H18N2O6S/c1-13-15(6-5-7-16(13)23(29)30)19-11-10-14(32-19)12-17-21(27)25-24(33)26(22(17)28)18-8-3-4-9-20(18)31-2/h3-12H,1-2H3,(H,29,30)(H,25,27,33)/b17-12+
InChIKeyDQIDRYTUVQVPAV-SFQUDFHCSA-N
MW462.48 g/mol
LogP3.79
Rot. Bonds5

About 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1006718) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID1006718
Molecular FormulaC24H18N2O6S
Molecular Weight462.48 g/mol
Exact Mass462.09
IUPAC Name3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCOc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3C)o2)C(=O)NC1=S
InChIInChI=1S/C24H18N2O6S/c1-13-15(6-5-7-16(13)23(29)30)19-11-10-14(32-19)12-17-21(27)25-24(33)26(22(17)28)18-8-3-4-9-20(18)31-2/h3-12H,1-2H3,(H,29,30)(H,25,27,33)/b17-12+
InChIKeyDQIDRYTUVQVPAV-SFQUDFHCSA-N
XLogP3.79
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[5-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3671199
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 3525379
4-methyl-3-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126252580
2-[5-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126256229
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
ethyl 2-[5-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1016049
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 1308083
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114135
methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 126250432
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101063

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 1006718) is 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3C)o2)C(=O)NC1=S.
What is the InChIKey of 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is DQIDRYTUVQVPAV-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-13-15(6-5-7-16(13)23(29)30)19-11-10-14(32-19)12-17-21(27)25-24(33)26(22(17)28)18-8-3-4-9-20(18)31-2/h3-12H,1-2H3,(H,29,30)(H,25,27,33)/b17-12+.
What are the key properties of 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 462.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1006718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).