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

C23H23ClN6O3S — CID 51669308

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

(6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 51669308) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 51669308
• Molecular Formula: C23H23ClN6O3S
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.12
• IUPAC Name: (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(C)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C)/C(=O)N=C2SC(C(CC)CC)=NN2/1
• InChI: InChI=1S/C23H23ClN6O3S/c1-5-14(6-2)22-27-29-20(25)17(21(31)26-23(29)34-22)10-15-9-12(3)28(13(15)4)16-7-8-18(24)19(11-16)30(32)33/h7-11,14,25H,5-6H2,1-4H3/b17-10-,25-20-
• InChIKey: MRYJWRANVQWRET-FQNSLJSWSA-N
• XLogP: 5.71
• TPSA: 116.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 51669308) is (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C)/C(=O)N=C2SC(C(CC)CC)=NN2/1.

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

The InChIKey is MRYJWRANVQWRET-FQNSLJSWSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-5-14(6-2)22-27-29-20(25)17(21(31)26-23(29)34-22)10-15-9-12(3)28(13(15)4)16-7-8-18(24)19(11-16)30(32)33/h7-11,14,25H,5-6H2,1-4H3/b17-10-,25-20-.

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

(6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 499.00 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 51669308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).