3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine

C14H20N2O2S — CID 58962359

IUPAC3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine
SMILESCc1cc(CCCCN2CCSC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2S/c1-12-10-13(5-6-14(12)16(17)18)4-2-3-7-15-8-9-19-11-15/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyCFXOYPGBLVAVCS-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.23
Rot. Bonds6

About 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine

3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine (PubChem CID 58962359) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine.

Molecular Properties

Compound Name3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine
PubChem CID58962359
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine
SMILESCc1cc(CCCCN2CCSC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2S/c1-12-10-13(5-6-14(12)16(17)18)4-2-3-7-15-8-9-19-11-15/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyCFXOYPGBLVAVCS-UHFFFAOYSA-N
XLogP3.23
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
CID 170863483
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500
3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 10563767

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine?
The IUPAC name of 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine (CID 58962359) is 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine.
What is the SMILES notation for 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine?
The canonical SMILES for 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine is Cc1cc(CCCCN2CCSC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine?
The InChIKey is CFXOYPGBLVAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-12-10-13(5-6-14(12)16(17)18)4-2-3-7-15-8-9-19-11-15/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine?
3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine has a molecular weight of 280.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-4-nitrophenyl)butyl]-1,3-thiazolidine is sourced from PubChem (CID 58962359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).