(6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H29N5O2S — CID 6144109

About (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6144109) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6144109
• Molecular Formula: C27H29N5O2S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.20
• IUPAC Name: (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cccn2CCOc2ccccc2CC=C)/C(=O)N=C2SC(C3CCCCC3)=NN2/1
• InChI: InChI=1S/C27H29N5O2S/c1-2-9-19-10-6-7-14-23(19)34-17-16-31-15-8-13-21(31)18-22-24(28)32-27(29-25(22)33)35-26(30-32)20-11-4-3-5-12-20/h2,6-8,10,13-15,18,20,28H,1,3-5,9,11-12,16-17H2/b22-18-,28-24-
• InChIKey: WGFCSZNBENETPL-IRHOYIQTSA-N
• XLogP: 5.50
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6144109) is (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2CCOc2ccccc2CC=C)/C(=O)N=C2SC(C3CCCCC3)=NN2/1.

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

The InChIKey is WGFCSZNBENETPL-IRHOYIQTSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-2-9-19-10-6-7-14-23(19)34-17-16-31-15-8-13-21(31)18-22-24(28)32-27(29-25(22)33)35-26(30-32)20-11-4-3-5-12-20/h2,6-8,10,13-15,18,20,28H,1,3-5,9,11-12,16-17H2/b22-18-,28-24-.

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

(6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 487.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6144109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).