2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol

C13H15N3O3S — CID 143408565

IUPAC2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol
SMILESCn1c(CCO)cs/c1=N\Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-15-11(6-7-17)9-20-13(15)14-8-10-4-2-3-5-12(10)16(18)19/h2-5,9,17H,6-8H2,1H3/b14-13-
InChIKeyBTVBWWPQOFXFFC-YPKPFQOOSA-N
MW293.35 g/mol
LogP1.63
Rot. Bonds5

About 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol

2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol (PubChem CID 143408565) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol
PubChem CID143408565
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol
SMILESCn1c(CCO)cs/c1=N\Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-15-11(6-7-17)9-20-13(15)14-8-10-4-2-3-5-12(10)16(18)19/h2-5,9,17H,6-8H2,1H3/b14-13-
InChIKeyBTVBWWPQOFXFFC-YPKPFQOOSA-N
XLogP1.63
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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

1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
1-(2-chloroethyl)-N-[(2-nitrophenyl)methyl]pyridin-2-imine
CID 143408959
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
CID 66150464
3-[2-(2-nitrophenyl)ethyl]-1,3-thiazol-2-one
CID 116622699
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
2-hydroxy-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine oxide
CID 23642561
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol?
The IUPAC name of 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol (CID 143408565) is 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol.
What is the SMILES notation for 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol?
The canonical SMILES for 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol is Cn1c(CCO)cs/c1=N\Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol?
The InChIKey is BTVBWWPQOFXFFC-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-15-11(6-7-17)9-20-13(15)14-8-10-4-2-3-5-12(10)16(18)19/h2-5,9,17H,6-8H2,1H3/b14-13-.
What are the key properties of 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol?
2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol has a molecular weight of 293.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[(2-nitrophenyl)methylimino]-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 143408565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).