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

C18H20N4O7S3 — CID 46252235

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

[2-ethoxy-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 46252235) has the molecular formula C18H20N4O7S3 and a molecular weight of 500.58 g/mol. Its IUPAC name is [2-ethoxy-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-ethoxy-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: 46252235
• Molecular Formula: C18H20N4O7S3
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.05
• IUPAC Name: [2-ethoxy-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(OCC)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
• InChI: InChI=1S/C18H20N4O7S3/c1-5-28-14-9-11(6-7-13(14)29-31(4,24)25)8-12-15(19)22-17(20-16(12)23)30-21-18(22)32(26,27)10(2)3/h6-10,19H,5H2,1-4H3/b12-8-,19-15+
• InChIKey: IPTDFXMDZOUAEF-CCKNZYETSA-N
• XLogP: 1.82
• TPSA: 155.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-ethoxy-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-ethoxy-4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate (CID 46252235) is [2-ethoxy-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-ethoxy-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-ethoxy-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(OCC)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1.

What is the InChIKey of [2-ethoxy-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 IPTDFXMDZOUAEF-CCKNZYETSA-N. The full InChI is InChI=1S/C18H20N4O7S3/c1-5-28-14-9-11(6-7-13(14)29-31(4,24)25)8-12-15(19)22-17(20-16(12)23)30-21-18(22)32(26,27)10(2)3/h6-10,19H,5H2,1-4H3/b12-8-,19-15+.

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

[2-ethoxy-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 500.58 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-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 46252235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).