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

C24H20ClN3O6S — CID 4011581

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

[2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 4011581) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
• PubChem CID: 4011581
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
• SMILES: [H]/N=C1\C(=Cc2cc(Cl)c(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)C(=O)N=C2SC(C)=CN21
• InChI: InChI=1S/C24H20ClN3O6S/c1-12-11-28-21(26)15(22(29)27-24(28)35-12)7-13-8-16(25)20(19(9-13)33-4)34-23(30)14-5-6-17(31-2)18(10-14)32-3/h5-11,26H,1-4H3/b15-7?,26-21+
• InChIKey: LGFCXOFOICPWBV-UHNMRJHDSA-N
• XLogP: 4.75
• TPSA: 110.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	4.75
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': '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-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate (CID 4011581) is [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate.

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

The canonical SMILES for [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate is [H]/N=C1\C(=Cc2cc(Cl)c(OC(=O)c3ccc(OC)c(OC)c3)c(OC)c2)C(=O)N=C2SC(C)=CN21.

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

The InChIKey is LGFCXOFOICPWBV-UHNMRJHDSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c1-12-11-28-21(26)15(22(29)27-24(28)35-12)7-13-8-16(25)20(19(9-13)33-4)34-23(30)14-5-6-17(31-2)18(10-14)32-3/h5-11,26H,1-4H3/b15-7?,26-21+.

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

[2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 513.96 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4011581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).