(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine

C16H23N3O2S — CID 59113129

IUPAC(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc(/N=C2\SC[C@H](CC(C)C)N2C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2S/c1-10(2)6-14-9-22-16(18(14)5)17-13-7-11(3)15(19(20)21)12(4)8-13/h7-8,10,14H,6,9H2,1-5H3/b17-16-/t14-/m0/s1
InChIKeyODZXIKBSYREROY-HYEKCJMVSA-N
MW321.45 g/mol
LogP4.29
Rot. Bonds4

About (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine

(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine (PubChem CID 59113129) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
PubChem CID59113129
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc(/N=C2\SC[C@H](CC(C)C)N2C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2S/c1-10(2)6-14-9-22-16(18(14)5)17-13-7-11(3)15(19(20)21)12(4)8-13/h7-8,10,14H,6,9H2,1-5H3/b17-16-/t14-/m0/s1
InChIKeyODZXIKBSYREROY-HYEKCJMVSA-N
XLogP4.29
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.29
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-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777
(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 90703429
(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
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
CID 57222223
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile
CID 59113183
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
3,5-bis(2-methylpropyl)-N-(4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316505
4-(3-methyl-4-nitrophenyl)-3-(2-methylpropyl)morpholine
CID 133428121
(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)-4-butan-2-yl-3-methyl-N-(4-nitronaphthalen-1-yl)-1,3-thiazolidin-2-imine
CID 59113147

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The IUPAC name of (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine (CID 59113129) is (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine is Cc1cc(/N=C2\SC[C@H](CC(C)C)N2C)cc(C)c1[N+](=O)[O-].
What is the InChIKey of (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The InChIKey is ODZXIKBSYREROY-HYEKCJMVSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10(2)6-14-9-22-16(18(14)5)17-13-7-11(3)15(19(20)21)12(4)8-13/h7-8,10,14H,6,9H2,1-5H3/b17-16-/t14-/m0/s1.
What are the key properties of (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine?
(4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine has a molecular weight of 321.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 59113129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).