(6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H16ClN5O3S2 — CID 46252586

About (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252586) has the molecular formula C19H16ClN5O3S2 and a molecular weight of 461.96 g/mol. Its IUPAC name is (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252586
• Molecular Formula: C19H16ClN5O3S2
• Molecular Weight: 461.96 g/mol
• Exact Mass: 461.04
• IUPAC Name: (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C19H16ClN5O3S2/c1-10-7-12(11(2)24(10)14-6-4-5-13(20)9-14)8-15-16(21)25-18(22-17(15)26)29-19(23-25)30(3,27)28/h4-9,21H,1-3H3/b15-8+,21-16-
• InChIKey: RNYVXFCOOQGECV-ILEICQGTSA-N
• XLogP: 3.37
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.96
LogP ≤ 5	3.37
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'}

Frequently Asked Questions

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

The IUPAC name of (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252586) is (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is RNYVXFCOOQGECV-ILEICQGTSA-N. The full InChI is InChI=1S/C19H16ClN5O3S2/c1-10-7-12(11(2)24(10)14-6-4-5-13(20)9-14)8-15-16(21)25-18(22-17(15)26)29-19(23-25)30(3,27)28/h4-9,21H,1-3H3/b15-8+,21-16-.

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

(6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 461.96 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).