[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C21H18N4O6S3 — CID 46252223

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

[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 46252223) has the molecular formula C21H18N4O6S3 and a molecular weight of 518.60 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 46252223
• Molecular Formula: C21H18N4O6S3
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.04
• IUPAC Name: [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• SMILES: [H]/N=C1C(=C\c2ccc(OC(=O)c3cccs3)c(OC)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
• InChI: InChI=1S/C21H18N4O6S3/c1-11(2)34(28,29)21-24-33-20-23-18(26)13(17(22)25(20)21)9-12-6-7-14(15(10-12)30-3)31-19(27)16-5-4-8-32-16/h4-11,22H,1-3H3/b13-9-,22-17+
• InChIKey: NNCZCKLMESQULP-JNAUZAODSA-N
• XLogP: 3.38
• TPSA: 138.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.38
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 46252223) is [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is [H]/N=C1C(=C\c2ccc(OC(=O)c3cccs3)c(OC)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1.

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

The InChIKey is NNCZCKLMESQULP-JNAUZAODSA-N. The full InChI is InChI=1S/C21H18N4O6S3/c1-11(2)34(28,29)21-24-33-20-23-18(26)13(17(22)25(20)21)9-12-6-7-14(15(10-12)30-3)31-19(27)16-5-4-8-32-16/h4-11,22H,1-3H3/b13-9-,22-17+.

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

[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 46252223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).