(6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H30ClN5OS — CID 56727880

About (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727880) has the molecular formula C26H30ClN5OS and a molecular weight of 496.08 g/mol. Its IUPAC name is (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56727880
• Molecular Formula: C26H30ClN5OS
• Molecular Weight: 496.08 g/mol
• Exact Mass: 495.19
• IUPAC Name: (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(C)n(-c3ccc(C)cc3Cl)c2C)/C(=O)N=C2SC(CCCCCCC)=NN2/1
• InChI: InChI=1S/C26H30ClN5OS/c1-5-6-7-8-9-10-23-30-32-24(28)20(25(33)29-26(32)34-23)15-19-14-17(3)31(18(19)4)22-12-11-16(2)13-21(22)27/h11-15,28H,5-10H2,1-4H3/b20-15-,28-24-
• InChIKey: BUEYEDXFYOSQIB-VOGYXHDRSA-N
• XLogP: 7.04
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.08
LogP ≤ 5	7.04
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727880) is (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(C)cc3Cl)c2C)/C(=O)N=C2SC(CCCCCCC)=NN2/1.

What is the InChIKey of (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is BUEYEDXFYOSQIB-VOGYXHDRSA-N. The full InChI is InChI=1S/C26H30ClN5OS/c1-5-6-7-8-9-10-23-30-32-24(28)20(25(33)29-26(32)34-23)15-19-14-17(3)31(18(19)4)22-12-11-16(2)13-21(22)27/h11-15,28H,5-10H2,1-4H3/b20-15-,28-24-.

What are the key properties of (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 496.08 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).