[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone

C19H20N2O3S — CID 1024667

IUPAC[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc([C@H]2SCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-12-4-7-16(14(3)10-12)19-20(8-9-25-19)18(22)15-6-5-13(2)17(11-15)21(23)24/h4-7,10-11,19H,8-9H2,1-3H3/t19-/m1/s1
InChIKeyFSDLJUGPZDLSQG-LJQANCHMSA-N
MW356.45 g/mol
LogP4.41
Rot. Bonds3

About [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone

[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 1024667) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID1024667
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc([C@H]2SCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-12-4-7-16(14(3)10-12)19-20(8-9-25-19)18(22)15-6-5-13(2)17(11-15)21(23)24/h4-7,10-11,19H,8-9H2,1-3H3/t19-/m1/s1
InChIKeyFSDLJUGPZDLSQG-LJQANCHMSA-N
XLogP4.41
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
CID 4129926
1-[2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 42781111
[2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(2-fluorophenyl)methanone
CID 42781114
1-[2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 4533715
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3672231
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
CID 886134
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 43594822
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone (CID 1024667) is [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc([C@H]2SCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is FSDLJUGPZDLSQG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-4-7-16(14(3)10-12)19-20(8-9-25-19)18(22)15-6-5-13(2)17(11-15)21(23)24/h4-7,10-11,19H,8-9H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone?
[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 356.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 1024667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).