[2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C27H21ClN4O5S2 — CID 46742053

About [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 46742053) has the molecular formula C27H21ClN4O5S2 and a molecular weight of 581.08 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
• PubChem CID: 46742053
• Molecular Formula: C27H21ClN4O5S2
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.06
• IUPAC Name: [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1
• InChI: InChI=1S/C27H21ClN4O5S2/c1-15-4-8-18(9-5-15)26-31-32-24(29)20(25(33)30-27(32)38-26)12-17-13-21(28)23(22(14-17)36-3)37-39(34,35)19-10-6-16(2)7-11-19/h4-14,29H,1-3H3/b20-12+,29-24-
• InChIKey: ALRKPZZBFHAPPA-LPWUMQPCSA-N
• XLogP: 5.40
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.40
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 46742053) is [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1.

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

The InChIKey is ALRKPZZBFHAPPA-LPWUMQPCSA-N. The full InChI is InChI=1S/C27H21ClN4O5S2/c1-15-4-8-18(9-5-15)26-31-32-24(29)20(25(33)30-27(32)38-26)12-17-13-21(28)23(22(14-17)36-3)37-39(34,35)19-10-6-16(2)7-11-19/h4-14,29H,1-3H3/b20-12+,29-24-.

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

[2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 581.08 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(E)-[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46742053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).