3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one

C16H21N3O3S — CID 18316134

IUPAC3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SCCN1CC(=O)C(C)(C)C
InChIInChI=1S/C16H21N3O3S/c1-11-9-12(19(21)22)5-6-13(11)17-15-18(7-8-23-15)10-14(20)16(2,3)4/h5-6,9H,7-8,10H2,1-4H3/b17-15-
InChIKeyKFZZWZKYSADRAQ-ICFOKQHNSA-N
MW335.43 g/mol
LogP3.55
Rot. Bonds4

About 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one

3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one (PubChem CID 18316134) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
PubChem CID18316134
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SCCN1CC(=O)C(C)(C)C
InChIInChI=1S/C16H21N3O3S/c1-11-9-12(19(21)22)5-6-13(11)17-15-18(7-8-23-15)10-14(20)16(2,3)4/h5-6,9H,7-8,10H2,1-4H3/b17-15-
InChIKeyKFZZWZKYSADRAQ-ICFOKQHNSA-N
XLogP3.55
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.55
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

3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
(Z)-3-ethoxy-4-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]but-2-enal
CID 142006966
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
CID 18316181
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
N-(2-methoxy-4-nitrophenyl)-3-methyl-1,3-thiazolidin-2-imine
CID 22951404
N-(2-methyl-4-nitrophenyl)-1-(2-methylprop-2-enyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316302
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
5-[3-[4,4-dimethyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]-2-methylprop-1-enyl]-3,4,4-trimethyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 142006993
(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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one (CID 18316134) is 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one is Cc1cc([N+](=O)[O-])ccc1/N=C1\SCCN1CC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one?
The InChIKey is KFZZWZKYSADRAQ-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-9-12(19(21)22)5-6-13(11)17-15-18(7-8-23-15)10-14(20)16(2,3)4/h5-6,9H,7-8,10H2,1-4H3/b17-15-.
What are the key properties of 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one?
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one has a molecular weight of 335.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one is sourced from PubChem (CID 18316134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).