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

C14H19N3O3S — CID 18316105

IUPAC1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
SMILESCCC(O)CN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O3S/c1-3-12(18)9-16-6-7-21-14(16)15-13-5-4-11(17(19)20)8-10(13)2/h4-5,8,12,18H,3,6-7,9H2,1-2H3/b15-14-
InChIKeyRXKRHFHMSVQNDP-PFONDFGASA-N
MW309.39 g/mol
LogP2.71
Rot. Bonds5

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

1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol (PubChem CID 18316105) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol.

Molecular Properties

Compound Name1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
PubChem CID18316105
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
SMILESCCC(O)CN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O3S/c1-3-12(18)9-16-6-7-21-14(16)15-13-5-4-11(17(19)20)8-10(13)2/h4-5,8,12,18H,3,6-7,9H2,1-2H3/b15-14-
InChIKeyRXKRHFHMSVQNDP-PFONDFGASA-N
XLogP2.71
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.71
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

3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
(Z)-3-ethoxy-4-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]but-2-enal
CID 142006966
N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine
CID 22951398
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
CID 18316181
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
N-(2-methyl-4-nitrophenyl)-1-(2-methylprop-2-enyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316302
N-(2-methoxy-4-nitrophenyl)-3-methyl-1,3-thiazolidin-2-imine
CID 22951404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol?
The IUPAC name of 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol (CID 18316105) is 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol.
What is the SMILES notation for 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol?
The canonical SMILES for 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol is CCC(O)CN1CCS/C1=N\c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol?
The InChIKey is RXKRHFHMSVQNDP-PFONDFGASA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-12(18)9-16-6-7-21-14(16)15-13-5-4-11(17(19)20)8-10(13)2/h4-5,8,12,18H,3,6-7,9H2,1-2H3/b15-14-.
What are the key properties of 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol?
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol has a molecular weight of 309.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol is sourced from PubChem (CID 18316105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).