3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine

C10H12ClN3O2S — CID 151742069

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine
SMILESO=[N+]([O-])CC1SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN3O2S/c11-9-2-1-8(5-12-9)6-13-3-4-17-10(13)7-14(15)16/h1-2,5,10H,3-4,6-7H2
InChIKeyRMTAXJVZADFAGG-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.89
Rot. Bonds4

About 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine

3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine (PubChem CID 151742069) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine
PubChem CID151742069
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine
SMILESO=[N+]([O-])CC1SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN3O2S/c11-9-2-1-8(5-12-9)6-13-3-4-17-10(13)7-14(15)16/h1-2,5,10H,3-4,6-7H2
InChIKeyRMTAXJVZADFAGG-UHFFFAOYSA-N
XLogP1.89
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine (CID 151742069) is 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine is O=[N+]([O-])CC1SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine?
The InChIKey is RMTAXJVZADFAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c11-9-2-1-8(5-12-9)6-13-3-4-17-10(13)7-14(15)16/h1-2,5,10H,3-4,6-7H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine?
3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine has a molecular weight of 273.75 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine is sourced from PubChem (CID 151742069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).