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

C27H24ClN5OS — CID 98313677

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

(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 98313677) has the molecular formula C27H24ClN5OS and a molecular weight of 502.04 g/mol. Its IUPAC name is (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 98313677
• Molecular Formula: C27H24ClN5OS
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.14
• IUPAC Name: (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)/C(=O)N=C2SC(C3CCCCC3)=NN2/1
• InChI: InChI=1S/C27H24ClN5OS/c28-22-12-6-4-10-18(22)15-32-16-19(20-11-5-7-13-23(20)32)14-21-24(29)33-27(30-25(21)34)35-26(31-33)17-8-2-1-3-9-17/h4-7,10-14,16-17,29H,1-3,8-9,15H2/b21-14-,29-24-
• InChIKey: XSUJDCOQGFKPTI-RKPXCYKHSA-N
• XLogP: 6.54
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 98313677) is (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)/C(=O)N=C2SC(C3CCCCC3)=NN2/1.

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

The InChIKey is XSUJDCOQGFKPTI-RKPXCYKHSA-N. The full InChI is InChI=1S/C27H24ClN5OS/c28-22-12-6-4-10-18(22)15-32-16-19(20-11-5-7-13-23(20)32)14-21-24(29)33-27(30-25(21)34)35-26(31-33)17-8-2-1-3-9-17/h4-7,10-14,16-17,29H,1-3,8-9,15H2/b21-14-,29-24-.

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

(6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 502.04 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 98313677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).