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

C15H22ClN3O2S — CID 162032777

IUPAC(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1/N=C1\SC[C@H](CC(C)C)N1C.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-10(2)7-13-9-21-15(17(13)4)16-14-8-12(18(19)20)6-5-11(14)3;/h5-6,8,10,13H,7,9H2,1-4H3;1H/b16-15-;/t13-;/m0./s1
InChIKeyPCFKXSOVQNUUDU-CDRFNTHWSA-N
MW343.88 g/mol
LogP4.41
Rot. Bonds4

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

(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride (PubChem CID 162032777) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride.

Molecular Properties

Compound Name(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
PubChem CID162032777
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1/N=C1\SC[C@H](CC(C)C)N1C.Cl
InChIInChI=1S/C15H21N3O2S.ClH/c1-10(2)7-13-9-21-15(17(13)4)16-14-8-12(18(19)20)6-5-11(14)3;/h5-6,8,10,13H,7,9H2,1-4H3;1H/b16-15-;/t13-;/m0./s1
InChIKeyPCFKXSOVQNUUDU-CDRFNTHWSA-N
XLogP4.41
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.41
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)-N-(3,5-dimethyl-4-nitrophenyl)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113129
(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
(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
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
4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 90703429
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol
CID 59113086
N-(2-methyl-5-nitrophenyl)ethanimine
CID 52920639
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride?
The IUPAC name of (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride (CID 162032777) is (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride.
What is the SMILES notation for (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride?
The canonical SMILES for (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride is Cc1ccc([N+](=O)[O-])cc1/N=C1\SC[C@H](CC(C)C)N1C.Cl.
What is the InChIKey of (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride?
The InChIKey is PCFKXSOVQNUUDU-CDRFNTHWSA-N. The full InChI is InChI=1S/C15H21N3O2S.ClH/c1-10(2)7-13-9-21-15(17(13)4)16-14-8-12(18(19)20)6-5-11(14)3;/h5-6,8,10,13H,7,9H2,1-4H3;1H/b16-15-;/t13-;/m0./s1.
What are the key properties of (4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride?
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of 4.41, 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-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride is sourced from PubChem (CID 162032777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).