[2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate

C16H15ClN4O6S3 — CID 46252292

About [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate

[2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 46252292) has the molecular formula C16H15ClN4O6S3 and a molecular weight of 490.97 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
• PubChem CID: 46252292
• Molecular Formula: C16H15ClN4O6S3
• Molecular Weight: 490.97 g/mol
• Exact Mass: 489.98
• IUPAC Name: [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
• SMILES: [H]/N=C1C(=C\c2ccc(OS(C)(=O)=O)c(Cl)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
• InChI: InChI=1S/C16H15ClN4O6S3/c1-8(2)30(25,26)16-20-28-15-19-14(22)10(13(18)21(15)16)6-9-4-5-12(11(17)7-9)27-29(3,23)24/h4-8,18H,1-3H3/b10-6-,18-13+
• InChIKey: UQZWBKOBCDYBPS-MXMWUFDHSA-N
• XLogP: 2.08
• TPSA: 146.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?

The IUPAC name of [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate (CID 46252292) is [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate.

What is the SMILES notation for [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?

The canonical SMILES for [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate is [H]/N=C1C(=C\c2ccc(OS(C)(=O)=O)c(Cl)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1.

What is the InChIKey of [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?

The InChIKey is UQZWBKOBCDYBPS-MXMWUFDHSA-N. The full InChI is InChI=1S/C16H15ClN4O6S3/c1-8(2)30(25,26)16-20-28-15-19-14(22)10(13(18)21(15)16)6-9-4-5-12(11(17)7-9)27-29(3,23)24/h4-8,18H,1-3H3/b10-6-,18-13+.

What are the key properties of [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate?

[2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 490.97 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 46252292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).