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

C22H13BrN2O5S — CID 1207521

IUPAC3-[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(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H13BrN2O5S/c23-14-4-6-15(7-5-14)25-20(27)17(19(26)24-22(25)31)11-16-8-9-18(30-16)12-2-1-3-13(10-12)21(28)29/h1-11H,(H,28,29)(H,24,26,31)/b17-11-
InChIKeyDXBOJNWFAVVHEN-BOPFTXTBSA-N
MW497.33 g/mol
LogP4.24
Rot. Bonds4

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

3-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1207521) has the molecular formula C22H13BrN2O5S and a molecular weight of 497.33 g/mol. Its IUPAC name is 3-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1207521
Molecular FormulaC22H13BrN2O5S
Molecular Weight497.33 g/mol
Exact Mass495.97
IUPAC Name3-[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(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H13BrN2O5S/c23-14-4-6-15(7-5-14)25-20(27)17(19(26)24-22(25)31)11-16-8-9-18(30-16)12-2-1-3-13(10-12)21(28)29/h1-11H,(H,28,29)(H,24,26,31)/b17-11-
InChIKeyDXBOJNWFAVVHEN-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 3-[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 3-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 1207521) is 3-[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 3-[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 3-[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(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is DXBOJNWFAVVHEN-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H13BrN2O5S/c23-14-4-6-15(7-5-14)25-20(27)17(19(26)24-22(25)31)11-16-8-9-18(30-16)12-2-1-3-13(10-12)21(28)29/h1-11H,(H,28,29)(H,24,26,31)/b17-11-.
What are the key properties of 3-[5-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
3-[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 3-[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 1207521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).