(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine

C15H21N3O2S — CID 57049689

IUPAC(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](CC(C)C)N1C
InChIInChI=1S/C15H21N3O2S/c1-10(2)7-13-9-21-15(17(13)4)16-14-6-5-12(18(19)20)8-11(14)3/h5-6,8,10,13H,7,9H2,1-4H3/b16-15-/t13-/m0/s1
InChIKeyHYHZZKLMSMUVFV-PVEMMZBWSA-N
MW307.42 g/mol
LogP3.98
Rot. Bonds4

About (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine

(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine (PubChem CID 57049689) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
PubChem CID57049689
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](CC(C)C)N1C
InChIInChI=1S/C15H21N3O2S/c1-10(2)7-13-9-21-15(17(13)4)16-14-6-5-12(18(19)20)8-11(14)3/h5-6,8,10,13H,7,9H2,1-4H3/b16-15-/t13-/m0/s1
InChIKeyHYHZZKLMSMUVFV-PVEMMZBWSA-N
XLogP3.98
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777
(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113129
(4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113106
(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine
CID 59113030
(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine
CID 57162667
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The IUPAC name of (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine (CID 57049689) is (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](CC(C)C)N1C.
What is the InChIKey of (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The InChIKey is HYHZZKLMSMUVFV-PVEMMZBWSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10(2)7-13-9-21-15(17(13)4)16-14-6-5-12(18(19)20)8-11(14)3/h5-6,8,10,13H,7,9H2,1-4H3/b16-15-/t13-/m0/s1.
What are the key properties of (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine has a molecular weight of 307.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 57049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).