(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C20H18BrN5O3S2 — CID 46251958

About (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251958) has the molecular formula C20H18BrN5O3S2 and a molecular weight of 520.43 g/mol. Its IUPAC name is (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46251958
• Molecular Formula: C20H18BrN5O3S2
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.00
• IUPAC Name: (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
• InChI: InChI=1S/C20H18BrN5O3S2/c1-4-31(28,29)20-24-30-19-23-18(27)16(17(22)26(19)20)10-13-9-11(2)25(12(13)3)15-7-5-14(21)6-8-15/h5-10,22H,4H2,1-3H3/b16-10-,22-17+
• InChIKey: UXLDROBYKVUSLJ-KRJSPPKTSA-N
• XLogP: 3.87
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251958) is (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1.

What is the InChIKey of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The InChIKey is UXLDROBYKVUSLJ-KRJSPPKTSA-N. The full InChI is InChI=1S/C20H18BrN5O3S2/c1-4-31(28,29)20-24-30-19-23-18(27)16(17(22)26(19)20)10-13-9-11(2)25(12(13)3)15-7-5-14(21)6-8-15/h5-10,22H,4H2,1-3H3/b16-10-,22-17+.

What are the key properties of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 520.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).