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

C26H16Cl2N6OS — CID 56727278

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

(6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727278) has the molecular formula C26H16Cl2N6OS and a molecular weight of 531.43 g/mol. Its IUPAC name is (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56727278
• Molecular Formula: C26H16Cl2N6OS
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.05
• IUPAC Name: (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C26H16Cl2N6OS/c27-20-8-7-15(10-21(20)28)13-33-14-17(18-5-1-2-6-22(18)33)11-19-23(29)34-26(31-24(19)35)36-25(32-34)16-4-3-9-30-12-16/h1-12,14,29H,13H2/b19-11-,29-23-
• InChIKey: QRSJQCBKNDVRGN-SDSSZCQRSA-N
• XLogP: 6.06
• TPSA: 86.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	6.06
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'}

Frequently Asked Questions

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

The IUPAC name of (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727278) is (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is QRSJQCBKNDVRGN-SDSSZCQRSA-N. The full InChI is InChI=1S/C26H16Cl2N6OS/c27-20-8-7-15(10-21(20)28)13-33-14-17(18-5-1-2-6-22(18)33)11-19-23(29)34-26(31-24(19)35)36-25(32-34)16-4-3-9-30-12-16/h1-12,14,29H,13H2/b19-11-,29-23-.

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

(6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 531.43 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).