(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H30N4O4S — CID 6055582

About (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6055582) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6055582
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(OC)c2)/C(=O)N=C2SC(CCCC)=NN2/1
• InChI: InChI=1S/C27H30N4O4S/c1-5-6-7-24-30-31-25(28)20(26(32)29-27(31)36-24)15-19-9-11-22(23(16-19)33-4)35-13-12-34-21-10-8-17(2)14-18(21)3/h8-11,14-16,28H,5-7,12-13H2,1-4H3/b20-15-,28-25-
• InChIKey: LLQRCPANZQBEMQ-DERXYXGSSA-N
• XLogP: 5.58
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.58
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': '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)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6055582) is (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(OC)c2)/C(=O)N=C2SC(CCCC)=NN2/1.

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

The InChIKey is LLQRCPANZQBEMQ-DERXYXGSSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-5-6-7-24-30-31-25(28)20(26(32)29-27(31)36-24)15-19-9-11-22(23(16-19)33-4)35-13-12-34-21-10-8-17(2)14-18(21)3/h8-11,14-16,28H,5-7,12-13H2,1-4H3/b20-15-,28-25-.

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

(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 506.63 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6055582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).