[2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C28H19Cl2N3O5S — CID 3495950

About [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3495950) has the molecular formula C28H19Cl2N3O5S and a molecular weight of 580.45 g/mol. Its IUPAC name is [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 3495950
• Molecular Formula: C28H19Cl2N3O5S
• Molecular Weight: 580.45 g/mol
• Exact Mass: 579.04
• IUPAC Name: [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)C(=O)N=C2SC=C(c3ccccc3Cl)N21
• InChI: InChI=1S/C28H19Cl2N3O5S/c1-36-23-10-8-16(13-24(23)37-2)27(35)38-22-9-7-15(12-20(22)30)11-18-25(31)33-21(14-39-28(33)32-26(18)34)17-5-3-4-6-19(17)29/h3-14,31H,1-2H3/b18-11?,31-25+
• InChIKey: HJYPPGPYAODLDI-HILPIDQTSA-N
• XLogP: 6.53
• TPSA: 101.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.45
LogP ≤ 5	6.53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3495950) is [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate is [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)C(=O)N=C2SC=C(c3ccccc3Cl)N21.

What is the InChIKey of [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

The InChIKey is HJYPPGPYAODLDI-HILPIDQTSA-N. The full InChI is InChI=1S/C28H19Cl2N3O5S/c1-36-23-10-8-16(13-24(23)37-2)27(35)38-22-9-7-15(12-20(22)30)11-18-25(31)33-21(14-39-28(33)32-26(18)34)17-5-3-4-6-19(17)29/h3-14,31H,1-2H3/b18-11?,31-25+.

What are the key properties of [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate?

[2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 580.45 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3495950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).