(6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H21ClN4O6S2 — CID 56726900

About (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726900) has the molecular formula C23H21ClN4O6S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56726900
• Molecular Formula: C23H21ClN4O6S2
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.06
• IUPAC Name: (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(Cl)cc3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C23H21ClN4O6S2/c1-32-19-13-14(4-9-18(19)34-11-3-10-33-16-7-5-15(24)6-8-16)12-17-20(25)28-22(26-21(17)29)35-23(27-28)36(2,30)31/h4-9,12-13,25H,3,10-11H2,1-2H3/b17-12-,25-20-
• InChIKey: RFHYMQFUZWBJPU-ZJXKTMMDSA-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'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56726900) is (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(Cl)cc3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

What is the InChIKey of (6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is RFHYMQFUZWBJPU-ZJXKTMMDSA-N. The full InChI is InChI=1S/C23H21ClN4O6S2/c1-32-19-13-14(4-9-18(19)34-11-3-10-33-16-7-5-15(24)6-8-16)12-17-20(25)28-22(26-21(17)29)35-23(27-28)36(2,30)31/h4-9,12-13,25H,3,10-11H2,1-2H3/b17-12-,25-20-.

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

(6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-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-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).