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

C23H14N2O7S — CID 3525379

IUPAC2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C23H14N2O7S/c26-19-17(11-14-8-9-18(32-14)15-6-1-2-7-16(15)22(30)31)20(27)25(23(33)24-19)13-5-3-4-12(10-13)21(28)29/h1-11H,(H,28,29)(H,30,31)(H,24,26,33)
InChIKeyYSBPXMOVXCACRN-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.17
Rot. Bonds5

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

2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3525379) has the molecular formula C23H14N2O7S and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3525379
Molecular FormulaC23H14N2O7S
Molecular Weight462.44 g/mol
Exact Mass462.05
IUPAC Name2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C23H14N2O7S/c26-19-17(11-14-8-9-18(32-14)15-6-1-2-7-16(15)22(30)31)20(27)25(23(33)24-19)13-5-3-4-12(10-13)21(28)29/h1-11H,(H,28,29)(H,30,31)(H,24,26,33)
InChIKeyYSBPXMOVXCACRN-UHFFFAOYSA-N
XLogP3.17
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
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

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
5-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4566532
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3642662
3-[5-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 90700708
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
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
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
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771
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
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196229
ethyl 2-[5-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1016049

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 3525379) is 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is YSBPXMOVXCACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O7S/c26-19-17(11-14-8-9-18(32-14)15-6-1-2-7-16(15)22(30)31)20(27)25(23(33)24-19)13-5-3-4-12(10-13)21(28)29/h1-11H,(H,28,29)(H,30,31)(H,24,26,33).
What are the key properties of 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 462.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3525379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).