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

C19H14N2O5S — CID 5345829

IUPAC3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)NC1=S
InChIInChI=1S/C19H14N2O5S/c1-2-8-21-17(23)14(16(22)20-19(21)27)10-13-6-7-15(26-13)11-4-3-5-12(9-11)18(24)25/h2-7,9-10H,1,8H2,(H,24,25)(H,20,22,27)/b14-10-
InChIKeyXGKVVIPCBCRECJ-UVTDQMKNSA-N
MW382.40 g/mol
LogP2.46
Rot. Bonds5

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

3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 5345829) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID5345829
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)NC1=S
InChIInChI=1S/C19H14N2O5S/c1-2-8-21-17(23)14(16(22)20-19(21)27)10-13-6-7-15(26-13)11-4-3-5-12(9-11)18(24)25/h2-7,9-10H,1,8H2,(H,24,25)(H,20,22,27)/b14-10-
InChIKeyXGKVVIPCBCRECJ-UVTDQMKNSA-N
XLogP2.46
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 5345829) is 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)NC1=S.
What is the InChIKey of 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is XGKVVIPCBCRECJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-2-8-21-17(23)14(16(22)20-19(21)27)10-13-6-7-15(26-13)11-4-3-5-12(9-11)18(24)25/h2-7,9-10H,1,8H2,(H,24,25)(H,20,22,27)/b14-10-.
What are the key properties of 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 382.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5345829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).