(5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H21ClN2O3S — CID 126239096

About (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126239096) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126239096
• Molecular Formula: C25H21ClN2O3S
• Molecular Weight: 464.97 g/mol
• Exact Mass: 464.10
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3c(OC(C)C)ccc4ccccc34)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C25H21ClN2O3S/c1-14(2)31-22-11-9-16-6-4-5-7-18(16)19(22)13-20-23(29)27-25(32)28(24(20)30)17-10-8-15(3)21(26)12-17/h4-14H,1-3H3,(H,27,29,32)/b20-13+
• InChIKey: SUOSROIFLUQNOS-DEDYPNTBSA-N
• XLogP: 5.42
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.97
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126239096) is (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3c(OC(C)C)ccc4ccccc34)C(=O)NC2=S)cc1Cl.

What is the InChIKey of (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is SUOSROIFLUQNOS-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-14(2)31-22-11-9-16-6-4-5-7-18(16)19(22)13-20-23(29)27-25(32)28(24(20)30)17-10-8-15(3)21(26)12-17/h4-14H,1-3H3,(H,27,29,32)/b20-13+.

What are the key properties of (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 464.97 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126239096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).