(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine

C22H31N5O2S — CID 57162667

IUPAC(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](Cc2ncc(CC(C)C)[nH]2)N1CC(C)C
InChIInChI=1S/C22H31N5O2S/c1-14(2)8-17-11-23-21(24-17)10-19-13-30-22(26(19)12-15(3)4)25-20-7-6-18(27(28)29)9-16(20)5/h6-7,9,11,14-15,19H,8,10,12-13H2,1-5H3,(H,23,24)/b25-22-/t19-/m0/s1
InChIKeyBUFMRYZJXLENPE-NWIBBQCFSA-N
MW429.59 g/mol
LogP5.13
Rot. Bonds8

About (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine

(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine (PubChem CID 57162667) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine
PubChem CID57162667
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](Cc2ncc(CC(C)C)[nH]2)N1CC(C)C
InChIInChI=1S/C22H31N5O2S/c1-14(2)8-17-11-23-21(24-17)10-19-13-30-22(26(19)12-15(3)4)25-20-7-6-18(27(28)29)9-16(20)5/h6-7,9,11,14-15,19H,8,10,12-13H2,1-5H3,(H,23,24)/b25-22-/t19-/m0/s1
InChIKeyBUFMRYZJXLENPE-NWIBBQCFSA-N
XLogP5.13
TPSA87.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine?
The IUPAC name of (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) is (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine.
What is the SMILES notation for (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine?
The canonical SMILES for (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](Cc2ncc(CC(C)C)[nH]2)N1CC(C)C.
What is the InChIKey of (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine?
The InChIKey is BUFMRYZJXLENPE-NWIBBQCFSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-14(2)8-17-11-23-21(24-17)10-19-13-30-22(26(19)12-15(3)4)25-20-7-6-18(27(28)29)9-16(20)5/h6-7,9,11,14-15,19H,8,10,12-13H2,1-5H3,(H,23,24)/b25-22-/t19-/m0/s1.
What are the key properties of (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine?
(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine has a molecular weight of 429.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 57162667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).