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

C26H27ClN4O5S — CID 6304005

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

(6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6304005) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6304005
• Molecular Formula: C26H27ClN4O5S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.14
• IUPAC Name: (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OCCOc3ccc(OC)cc3)c(OC)c2)/C(=O)N=C2SC(CCCC)=NN2/1
• InChI: InChI=1S/C26H27ClN4O5S/c1-4-5-6-22-30-31-24(28)19(25(32)29-26(31)37-22)13-16-14-20(27)23(21(15-16)34-3)36-12-11-35-18-9-7-17(33-2)8-10-18/h7-10,13-15,28H,4-6,11-12H2,1-3H3/b19-13-,28-24-
• InChIKey: YLYUYYNFODKZBJ-PLVQEJQLSA-N
• XLogP: 5.62
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6304005) is (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)c(OCCOc3ccc(OC)cc3)c(OC)c2)/C(=O)N=C2SC(CCCC)=NN2/1.

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

The InChIKey is YLYUYYNFODKZBJ-PLVQEJQLSA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-4-5-6-22-30-31-24(28)19(25(32)29-26(31)37-22)13-16-14-20(27)23(21(15-16)34-3)36-12-11-35-18-9-7-17(33-2)8-10-18/h7-10,13-15,28H,4-6,11-12H2,1-3H3/b19-13-,28-24-.

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

(6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 543.05 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6304005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).