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

C18H14N2O5S — CID 1349000

IUPAC3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(C)C1=S
InChIInChI=1S/C18H14N2O5S/c1-19-15(21)13(16(22)20(2)18(19)26)9-12-6-7-14(25-12)10-4-3-5-11(8-10)17(23)24/h3-9H,1-2H3,(H,23,24)
InChIKeyQWDHQBDDVPVNCH-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.24
Rot. Bonds3

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

3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1349000) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1349000
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(C)C1=S
InChIInChI=1S/C18H14N2O5S/c1-19-15(21)13(16(22)20(2)18(19)26)9-12-6-7-14(25-12)10-4-3-5-11(8-10)17(23)24/h3-9H,1-2H3,(H,23,24)
InChIKeyQWDHQBDDVPVNCH-UHFFFAOYSA-N
XLogP2.24
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1349000) is 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is CN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(C)C1=S.
What is the InChIKey of 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is QWDHQBDDVPVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-19-15(21)13(16(22)20(2)18(19)26)9-12-6-7-14(25-12)10-4-3-5-11(8-10)17(23)24/h3-9H,1-2H3,(H,23,24).
What are the key properties of 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 370.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1349000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).