[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate

C24H13Cl2N5O3S — CID 4669491

About [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate

[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 4669491) has the molecular formula C24H13Cl2N5O3S and a molecular weight of 522.37 g/mol. Its IUPAC name is [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 4669491
• Molecular Formula: C24H13Cl2N5O3S
• Molecular Weight: 522.37 g/mol
• Exact Mass: 521.01
• IUPAC Name: [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C24H13Cl2N5O3S/c25-16-6-4-14(5-7-16)23(33)34-19-8-3-13(11-18(19)26)10-17-20(27)31-24(29-21(17)32)35-22(30-31)15-2-1-9-28-12-15/h1-12,27H/b17-10?,27-20+
• InChIKey: AYZNNKSMRRQPOF-AJQXSHFPSA-N
• XLogP: 5.28
• TPSA: 108.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.37
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate (CID 4669491) is [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate.

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

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

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

The InChIKey is AYZNNKSMRRQPOF-AJQXSHFPSA-N. The full InChI is InChI=1S/C24H13Cl2N5O3S/c25-16-6-4-14(5-7-16)23(33)34-19-8-3-13(11-18(19)26)10-17-20(27)31-24(29-21(17)32)35-22(30-31)15-2-1-9-28-12-15/h1-12,27H/b17-10?,27-20+.

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

[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 522.37 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4669491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).