(6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C28H21BrClN3O4S — CID 45146317

About (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 45146317) has the molecular formula C28H21BrClN3O4S and a molecular weight of 610.92 g/mol. Its IUPAC name is (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 45146317
• Molecular Formula: C28H21BrClN3O4S
• Molecular Weight: 610.92 g/mol
• Exact Mass: 609.01
• IUPAC Name: (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OCCOc3ccc(Br)cc3)c(OC)c2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
• InChI: InChI=1S/C28H21BrClN3O4S/c1-35-24-15-17(14-22(30)25(24)37-12-11-36-20-9-7-19(29)8-10-20)13-21-26(31)33-23(18-5-3-2-4-6-18)16-38-28(33)32-27(21)34/h2-10,13-16,31H,11-12H2,1H3/b21-13-,31-26+
• InChIKey: GPLRDQRCSDTSMG-ALGRNCAHSA-N
• XLogP: 6.87
• TPSA: 84.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 45146317) is (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Cl)c(OCCOc3ccc(Br)cc3)c(OC)c2)\C(=O)N=C2SC=C(c3ccccc3)N2\1.

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

The InChIKey is GPLRDQRCSDTSMG-ALGRNCAHSA-N. The full InChI is InChI=1S/C28H21BrClN3O4S/c1-35-24-15-17(14-22(30)25(24)37-12-11-36-20-9-7-19(29)8-10-20)13-21-26(31)33-23(18-5-3-2-4-6-18)16-38-28(33)32-27(21)34/h2-10,13-16,31H,11-12H2,1H3/b21-13-,31-26+.

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

(6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 610.92 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 45146317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).