[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate

C29H25N5O4S — CID 5126299

About [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate

[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate (PubChem CID 5126299) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
• PubChem CID: 5126299
• Molecular Formula: C29H25N5O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.16
• IUPAC Name: [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C29H25N5O4S/c1-29(2,3)20-10-8-18(9-11-20)27(36)38-22-12-7-17(15-23(22)37-4)14-21-24(30)34-28(32-25(21)35)39-26(33-34)19-6-5-13-31-16-19/h5-16,30H,1-4H3/b21-14?,30-24+
• InChIKey: PKNMTTUYCGOZQK-IWHGKIFSSA-N
• XLogP: 5.27
• TPSA: 117.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.27
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 [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate?

The IUPAC name of [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate (CID 5126299) is [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate.

What is the SMILES notation for [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate?

The canonical SMILES for [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate is [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21.

What is the InChIKey of [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate?

The InChIKey is PKNMTTUYCGOZQK-IWHGKIFSSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-29(2,3)20-10-8-18(9-11-20)27(36)38-22-12-7-17(15-23(22)37-4)14-21-24(30)34-28(32-25(21)35)39-26(33-34)19-6-5-13-31-16-19/h5-16,30H,1-4H3/b21-14?,30-24+.

What are the key properties of [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate?

[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate has a molecular weight of 539.62 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 5126299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).