N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine

C18H27N3O3S — CID 18316220

IUPACN-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SCC(OC(C)(C)C)N1CC(C)C
InChIInChI=1S/C18H27N3O3S/c1-12(2)10-20-16(24-18(4,5)6)11-25-17(20)19-15-8-7-14(21(22)23)9-13(15)3/h7-9,12,16H,10-11H2,1-6H3/b19-17-
InChIKeyWXTWHFVRNFLHHA-ZPHPHTNESA-N
MW365.50 g/mol
LogP4.74
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine

N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine (PubChem CID 18316220) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
PubChem CID18316220
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SCC(OC(C)(C)C)N1CC(C)C
InChIInChI=1S/C18H27N3O3S/c1-12(2)10-20-16(24-18(4,5)6)11-25-17(20)19-15-8-7-14(21(22)23)9-13(15)3/h7-9,12,16H,10-11H2,1-6H3/b19-17-
InChIKeyWXTWHFVRNFLHHA-ZPHPHTNESA-N
XLogP4.74
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.74
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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Related Compounds

(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
(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)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
(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
(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine
CID 59121934
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174433020
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
CID 57222223
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine (CID 18316220) is N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1\SCC(OC(C)(C)C)N1CC(C)C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine?
The InChIKey is WXTWHFVRNFLHHA-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12(2)10-20-16(24-18(4,5)6)11-25-17(20)19-15-8-7-14(21(22)23)9-13(15)3/h7-9,12,16H,10-11H2,1-6H3/b19-17-.
What are the key properties of N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine?
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine has a molecular weight of 365.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 18316220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).