(6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H21ClN4O6S2 — CID 46252417

About (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252417) has the molecular formula C23H21ClN4O6S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252417
• Molecular Formula: C23H21ClN4O6S2
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.06
• IUPAC Name: (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccc(Cl)c(C)c3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C23H21ClN4O6S2/c1-13-10-15(5-6-17(13)24)33-8-9-34-18-7-4-14(12-19(18)32-2)11-16-20(25)28-22(26-21(16)29)35-23(27-28)36(3,30)31/h4-7,10-12,25H,8-9H2,1-3H3/b16-11+,25-20-
• InChIKey: UCALNDBKCZPVHI-AYMSWQFESA-N
• XLogP: 3.74
• TPSA: 130.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	3.74
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 (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252417) is (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(Cl)c(C)c3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

What is the InChIKey of (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UCALNDBKCZPVHI-AYMSWQFESA-N. The full InChI is InChI=1S/C23H21ClN4O6S2/c1-13-10-15(5-6-17(13)24)33-8-9-34-18-7-4-14(12-19(18)32-2)11-16-20(25)28-22(26-21(16)29)35-23(27-28)36(3,30)31/h4-7,10-12,25H,8-9H2,1-3H3/b16-11+,25-20-.

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

(6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-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 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).