(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane

C₁₁H₁₃ClN₄S — CID 172923550

About (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane

(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane (PubChem CID 172923550) has the molecular formula C₁₁H₁₃ClN₄S and a molecular weight of 268.77 g/mol. Its IUPAC name is (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane.

Molecular Properties

• Compound Name: (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
• PubChem CID: 172923550
• Molecular Formula: C₁₁H₁₃ClN₄S
• Molecular Weight: 268.77 g/mol
• Exact Mass: 268.05
• IUPAC Name: (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
• SMILES: C.[C-]#[N+]/N=C1\SCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C10H9ClN4S.CH4/c1-12-14-10-15(4-5-16-10)7-8-2-3-9(11)13-6-8;/h2-3,6H,4-5,7H2;1H4/b14-10-
• InChIKey: LUGITSNBENBYLD-DZOOLQPHSA-N
• XLogP: 3.11
• TPSA: 32.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.77
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?

The IUPAC name of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane (CID 172923550) is (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane.

What is the SMILES notation for (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?

The canonical SMILES for (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane is C.[C-]#[N+]/N=C1\SCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?

The InChIKey is LUGITSNBENBYLD-DZOOLQPHSA-N. The full InChI is InChI=1S/C10H9ClN4S.CH4/c1-12-14-10-15(4-5-16-10)7-8-2-3-9(11)13-6-8;/h2-3,6H,4-5,7H2;1H4/b14-10-;.

What are the key properties of (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane?

(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane has a molecular weight of 268.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane is sourced from PubChem (CID 172923550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172923550 — identifiers, structure, computed properties (public domain)

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