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

C22H13BrN2O5S — CID 1006453

IUPAC2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C22H13BrN2O5S/c23-12-5-7-13(8-6-12)25-20(27)17(19(26)24-22(25)31)11-14-9-10-18(30-14)15-3-1-2-4-16(15)21(28)29/h1-11H,(H,28,29)(H,24,26,31)/b17-11-
InChIKeyJQEMJHZOBLEFFA-BOPFTXTBSA-N
MW497.33 g/mol
LogP4.24
Rot. Bonds4

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

2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1006453) has the molecular formula C22H13BrN2O5S and a molecular weight of 497.33 g/mol. Its IUPAC name is 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1006453
Molecular FormulaC22H13BrN2O5S
Molecular Weight497.33 g/mol
Exact Mass495.97
IUPAC Name2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C22H13BrN2O5S/c23-12-5-7-13(8-6-12)25-20(27)17(19(26)24-22(25)31)11-14-9-10-18(30-14)15-3-1-2-4-16(15)21(28)29/h1-11H,(H,28,29)(H,24,26,31)/b17-11-
InChIKeyJQEMJHZOBLEFFA-BOPFTXTBSA-N
XLogP4.24
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.24
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': '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 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 1006453) is 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is JQEMJHZOBLEFFA-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H13BrN2O5S/c23-12-5-7-13(8-6-12)25-20(27)17(19(26)24-22(25)31)11-14-9-10-18(30-14)15-3-1-2-4-16(15)21(28)29/h1-11H,(H,28,29)(H,24,26,31)/b17-11-.
What are the key properties of 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 497.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1006453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).