(6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H17ClN6O4S — CID 46253140

About (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253140) has the molecular formula C24H17ClN6O4S and a molecular weight of 520.96 g/mol. Its IUPAC name is (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46253140
• Molecular Formula: C24H17ClN6O4S
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.07
• IUPAC Name: (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cccn2-c2ccc(Cl)c([N+](=O)[O-])c2)/C(=O)N=C2SC(COc3cccc(C)c3)=NN2/1
• InChI: InChI=1S/C24H17ClN6O4S/c1-14-4-2-6-17(10-14)35-13-21-28-30-22(26)18(23(32)27-24(30)36-21)11-15-5-3-9-29(15)16-7-8-19(25)20(12-16)31(33)34/h2-12,26H,13H2,1H3/b18-11+,26-22-
• InChIKey: AOLDAKWYZJMZOS-QCAKGMMDSA-N
• XLogP: 5.05
• TPSA: 126.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253140) is (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccc(Cl)c([N+](=O)[O-])c2)/C(=O)N=C2SC(COc3cccc(C)c3)=NN2/1.

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

The InChIKey is AOLDAKWYZJMZOS-QCAKGMMDSA-N. The full InChI is InChI=1S/C24H17ClN6O4S/c1-14-4-2-6-17(10-14)35-13-21-28-30-22(26)18(23(32)27-24(30)36-21)11-15-5-3-9-29(15)16-7-8-19(25)20(12-16)31(33)34/h2-12,26H,13H2,1H3/b18-11+,26-22-.

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

(6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 520.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).