2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride

C30H28Cl2N4O3S — CID 171151028

About 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride

2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride (PubChem CID 171151028) has the molecular formula C30H28Cl2N4O3S and a molecular weight of 595.55 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride
• PubChem CID: 171151028
• Molecular Formula: C30H28Cl2N4O3S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.13
• IUPAC Name: 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride
• SMILES: Cl.[H]/N=C1\C(=Cc2cccc(OCCOc3cc(C)ccc3C(C)C)c2)C(=O)N=C2SC(c3ccccc3Cl)=NN21
• InChI: InChI=1S/C30H27ClN4O3S.ClH/c1-18(2)22-12-11-19(3)15-26(22)38-14-13-37-21-8-6-7-20(16-21)17-24-27(32)35-30(33-28(24)36)39-29(34-35)23-9-4-5-10-25(23)31;/h4-12,15-18,32H,13-14H2,1-3H3;1H/b24-17?,32-27+
• InChIKey: KJECZTLICSSSMM-AJTAXMLBSA-N
• XLogP: 7.32
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	7.32
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 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride?

The IUPAC name of 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride (CID 171151028) is 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride.

What is the SMILES notation for 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride?

The canonical SMILES for 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride is Cl.[H]/N=C1\C(=Cc2cccc(OCCOc3cc(C)ccc3C(C)C)c2)C(=O)N=C2SC(c3ccccc3Cl)=NN21.

What is the InChIKey of 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride?

The InChIKey is KJECZTLICSSSMM-AJTAXMLBSA-N. The full InChI is InChI=1S/C30H27ClN4O3S.ClH/c1-18(2)22-12-11-19(3)15-26(22)38-14-13-37-21-8-6-7-20(16-21)17-24-27(32)35-30(33-28(24)36)39-29(34-35)23-9-4-5-10-25(23)31;/h4-12,15-18,32H,13-14H2,1-3H3;1H/b24-17?,32-27+;.

What are the key properties of 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride?

2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride has a molecular weight of 595.55 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-5-imino-6-[[3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 171151028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).