3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

C18H17BrN2O3S — CID 134823468

IUPAC3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSC2NC(=O)C(Br)C(c3ccccc3)N2)c1
InChIInChI=1S/C18H17BrN2O3S/c19-14-15(12-6-2-1-3-7-12)20-18(21-16(14)22)25-10-11-5-4-8-13(9-11)17(23)24/h1-9,14-15,18,20H,10H2,(H,21,22)(H,23,24)
InChIKeyJXIQNPRTQODSAN-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.13
Rot. Bonds5

About 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 134823468) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID134823468
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSC2NC(=O)C(Br)C(c3ccccc3)N2)c1
InChIInChI=1S/C18H17BrN2O3S/c19-14-15(12-6-2-1-3-7-12)20-18(21-16(14)22)25-10-11-5-4-8-13(9-11)17(23)24/h1-9,14-15,18,20H,10H2,(H,21,22)(H,23,24)
InChIKeyJXIQNPRTQODSAN-UHFFFAOYSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

4-[(5-Cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 73297622
3-[(5-Cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 78451229
3-[(5-Cyano-4-cyclohexyl-6-oxo-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823465
3-[(5-Bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823469
3-[(5-Chloro-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823471
3-[(4-Oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
3-[(4-Oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823473

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 134823468) is 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSC2NC(=O)C(Br)C(c3ccccc3)N2)c1.
What is the InChIKey of 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JXIQNPRTQODSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-14-15(12-6-2-1-3-7-12)20-18(21-16(14)22)25-10-11-5-4-8-13(9-11)17(23)24/h1-9,14-15,18,20H,10H2,(H,21,22)(H,23,24).
What are the key properties of 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 421.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 134823468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).