(6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C23H21ClN4O6S2 — CID 46251707

About (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251707) has the molecular formula C23H21ClN4O6S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46251707
• Molecular Formula: C23H21ClN4O6S2
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.06
• IUPAC Name: (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OCCCOc3ccccc3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C23H21ClN4O6S2/c1-32-18-13-14(12-17(24)19(18)34-10-6-9-33-15-7-4-3-5-8-15)11-16-20(25)28-22(26-21(16)29)35-27-23(28)36(2,30)31/h3-5,7-8,11-13,25H,6,9-10H2,1-2H3/b16-11-,25-20+
• InChIKey: SWDOSNOLIBCTQN-WDXHBENASA-N
• XLogP: 3.82
• TPSA: 130.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251707) is (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Cl)c(OCCCOc3ccccc3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

What is the InChIKey of (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The InChIKey is SWDOSNOLIBCTQN-WDXHBENASA-N. The full InChI is InChI=1S/C23H21ClN4O6S2/c1-32-18-13-14(12-17(24)19(18)34-10-6-9-33-15-7-4-3-5-8-15)11-16-20(25)28-22(26-21(16)29)35-27-23(28)36(2,30)31/h3-5,7-8,11-13,25H,6,9-10H2,1-2H3/b16-11-,25-20+.

What are the key properties of (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

(6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 549.03 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).