3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C28H19Cl2N5OS2 — CID 3829578

About 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 3829578) has the molecular formula C28H19Cl2N5OS2 and a molecular weight of 576.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 3829578
• Molecular Formula: C28H19Cl2N5OS2
• Molecular Weight: 576.53 g/mol
• Exact Mass: 575.04
• IUPAC Name: 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N=C2SN=C(SCc3ccccc3)N21
• InChI: InChI=1S/C28H19Cl2N5OS2/c29-22-10-6-11-23(30)21(22)15-34-14-18(19-9-4-5-12-24(19)34)13-20-25(31)35-27(32-26(20)36)38-33-28(35)37-16-17-7-2-1-3-8-17/h1-14,31H,15-16H2/b20-13?,31-25+
• InChIKey: MCNAWMZRNZEMDI-VXNYIQLUSA-N
• XLogP: 7.51
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 3829578) is 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The canonical SMILES for 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N=C2SN=C(SCc3ccccc3)N21.

What is the InChIKey of 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The InChIKey is MCNAWMZRNZEMDI-VXNYIQLUSA-N. The full InChI is InChI=1S/C28H19Cl2N5OS2/c29-22-10-6-11-23(30)21(22)15-34-14-18(19-9-4-5-12-24(19)34)13-20-25(31)35-27(32-26(20)36)38-33-28(35)37-16-17-7-2-1-3-8-17/h1-14,31H,15-16H2/b20-13?,31-25+.

What are the key properties of 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 576.53 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 3829578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).