N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine

C23H37N3O3S — CID 18316486

IUPACN-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine
SMILESCCC(CC)CN1/C(=N/c2ccc([N+](=O)[O-])c(C)c2C)SCC1C(C)OC(C)(C)C
InChIInChI=1S/C23H37N3O3S/c1-9-18(10-2)13-25-21(17(5)29-23(6,7)8)14-30-22(25)24-19-11-12-20(26(27)28)16(4)15(19)3/h11-12,17-18,21H,9-10,13-14H2,1-8H3/b24-22-
InChIKeyNSBSOLXFPADBBD-GYHWCHFESA-N
MW435.63 g/mol
LogP6.26
Rot. Bonds8

About N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine

N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine (PubChem CID 18316486) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine.

Molecular Properties

Compound NameN-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine
PubChem CID18316486
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC NameN-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine
SMILESCCC(CC)CN1/C(=N/c2ccc([N+](=O)[O-])c(C)c2C)SCC1C(C)OC(C)(C)C
InChIInChI=1S/C23H37N3O3S/c1-9-18(10-2)13-25-21(17(5)29-23(6,7)8)14-30-22(25)24-19-11-12-20(26(27)28)16(4)15(19)3/h11-12,17-18,21H,9-10,13-14H2,1-8H3/b24-22-
InChIKeyNSBSOLXFPADBBD-GYHWCHFESA-N
XLogP6.26
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 56.26
H-Bond Donors ≤ 50
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 N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine?
The IUPAC name of N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine (CID 18316486) is N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine.
What is the SMILES notation for N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine?
The canonical SMILES for N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine is CCC(CC)CN1/C(=N/c2ccc([N+](=O)[O-])c(C)c2C)SCC1C(C)OC(C)(C)C.
What is the InChIKey of N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine?
The InChIKey is NSBSOLXFPADBBD-GYHWCHFESA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-9-18(10-2)13-25-21(17(5)29-23(6,7)8)14-30-22(25)24-19-11-12-20(26(27)28)16(4)15(19)3/h11-12,17-18,21H,9-10,13-14H2,1-8H3/b24-22-.
What are the key properties of N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine?
N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine has a molecular weight of 435.63 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-4-nitrophenyl)-3-(2-ethylbutyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 18316486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).