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

C26H22ClN5OS — CID 6039931

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

(6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6039931) has the molecular formula C26H22ClN5OS and a molecular weight of 488.02 g/mol. Its IUPAC name is (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6039931
• Molecular Formula: C26H22ClN5OS
• Molecular Weight: 488.02 g/mol
• Exact Mass: 487.12
• IUPAC Name: (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(C)n(-c3ccccc3C)c2C)/C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN2/1
• InChI: InChI=1S/C26H22ClN5OS/c1-15-6-4-5-7-22(15)31-16(2)12-19(17(31)3)14-21-24(28)32-26(29-25(21)33)34-23(30-32)13-18-8-10-20(27)11-9-18/h4-12,14,28H,13H2,1-3H3/b21-14-,28-24-
• InChIKey: SCDSMBDPXAUUKV-JTCIKWTMSA-N
• XLogP: 5.92
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.02
LogP ≤ 5	5.92
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6039931) is (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccccc3C)c2C)/C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN2/1.

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

The InChIKey is SCDSMBDPXAUUKV-JTCIKWTMSA-N. The full InChI is InChI=1S/C26H22ClN5OS/c1-15-6-4-5-7-22(15)31-16(2)12-19(17(31)3)14-21-24(28)32-26(29-25(21)33)34-23(30-32)13-18-8-10-20(27)11-9-18/h4-12,14,28H,13H2,1-3H3/b21-14-,28-24-.

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

(6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 488.02 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-[(4-chlorophenyl)methyl]-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6039931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).