(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol

C19H27N3O3S — CID 59113086

IUPAC(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol
SMILESCC(C)c1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H]([C@@H](C)O)N1C1CCCC1
InChIInChI=1S/C19H27N3O3S/c1-12(2)16-10-15(22(24)25)8-9-17(16)20-19-21(14-6-4-5-7-14)18(11-26-19)13(3)23/h8-10,12-14,18,23H,4-7,11H2,1-3H3/b20-19-/t13-,18-/m1/s1
InChIKeyNEMCLJQGGKRACC-QUSYRXCKSA-N
MW377.51 g/mol
LogP4.45
Rot. Bonds5

About (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol

(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol (PubChem CID 59113086) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol
PubChem CID59113086
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol
SMILESCC(C)c1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H]([C@@H](C)O)N1C1CCCC1
InChIInChI=1S/C19H27N3O3S/c1-12(2)16-10-15(22(24)25)8-9-17(16)20-19-21(14-6-4-5-7-14)18(11-26-19)13(3)23/h8-10,12-14,18,23H,4-7,11H2,1-3H3/b20-19-/t13-,18-/m1/s1
InChIKeyNEMCLJQGGKRACC-QUSYRXCKSA-N
XLogP4.45
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777
(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-methoxy-4-nitrophenyl)-3-methyl-1,3-thiazolidin-2-imine
CID 22951404
4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine
CID 10292424
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668900
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol?
The IUPAC name of (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol (CID 59113086) is (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol?
The canonical SMILES for (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol is CC(C)c1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H]([C@@H](C)O)N1C1CCCC1.
What is the InChIKey of (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol?
The InChIKey is NEMCLJQGGKRACC-QUSYRXCKSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-12(2)16-10-15(22(24)25)8-9-17(16)20-19-21(14-6-4-5-7-14)18(11-26-19)13(3)23/h8-10,12-14,18,23H,4-7,11H2,1-3H3/b20-19-/t13-,18-/m1/s1.
What are the key properties of (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol?
(1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol has a molecular weight of 377.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-3-cyclopentyl-2-(4-nitro-2-propan-2-ylphenyl)imino-1,3-thiazolidin-4-yl]ethanol is sourced from PubChem (CID 59113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).