N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide

C12H15N3O3S — CID 104757731

IUPACN-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1CSCN1
InChIInChI=1S/C12H15N3O3S/c1-7-3-8(2)11(15(17)18)4-9(7)14-12(16)10-5-19-6-13-10/h3-4,10,13H,5-6H2,1-2H3,(H,14,16)
InChIKeyPSCPNMZUBNFKMT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.81
Rot. Bonds3

About N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide

N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 104757731) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID104757731
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1CSCN1
InChIInChI=1S/C12H15N3O3S/c1-7-3-8(2)11(15(17)18)4-9(7)14-12(16)10-5-19-6-13-10/h3-4,10,13H,5-6H2,1-2H3,(H,14,16)
InChIKeyPSCPNMZUBNFKMT-UHFFFAOYSA-N
XLogP1.81
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 104757751
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
N-(2-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 43708496
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43703693
N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 103145458
N-(2,5-difluoro-4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 103585937
N-(2-hydroxy-3-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 79602563
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-2-carboxamide
CID 107068565
N-(2,3-dimethylphenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119261895
N-(2-methyl-4-propan-2-yloxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 54862659
N-(4-bromo-3,5-dimethylphenyl)-1,3-thiazolidine-4-carboxamide
CID 107574265
N-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxamide
CID 103796964

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide (CID 104757731) is N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1CSCN1.
What is the InChIKey of N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is PSCPNMZUBNFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-3-8(2)11(15(17)18)4-9(7)14-12(16)10-5-19-6-13-10/h3-4,10,13H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 104757731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).