[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol

C14H16N2O4S — CID 61487358

IUPAC[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
SMILESCC(C)c1nc(COc2ccc([N+](=O)[O-])cc2CO)cs1
InChIInChI=1S/C14H16N2O4S/c1-9(2)14-15-11(8-21-14)7-20-13-4-3-12(16(18)19)5-10(13)6-17/h3-5,8-9,17H,6-7H2,1-2H3
InChIKeyZCZPTEDJUZCMKO-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.25
Rot. Bonds6

About [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol

[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol (PubChem CID 61487358) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol.

Molecular Properties

Compound Name[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
PubChem CID61487358
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
SMILESCC(C)c1nc(COc2ccc([N+](=O)[O-])cc2CO)cs1
InChIInChI=1S/C14H16N2O4S/c1-9(2)14-15-11(8-21-14)7-20-13-4-3-12(16(18)19)5-10(13)6-17/h3-5,8-9,17H,6-7H2,1-2H3
InChIKeyZCZPTEDJUZCMKO-UHFFFAOYSA-N
XLogP3.25
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 102975294
[5-nitro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487346
[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
CID 60888826
[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-5-nitrophenyl]methanol
CID 115332158
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
2-[2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]ethanol
CID 107258145
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanol
CID 43472939
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935
[2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 54956681

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol?
The IUPAC name of [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol (CID 61487358) is [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol.
What is the SMILES notation for [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol?
The canonical SMILES for [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol is CC(C)c1nc(COc2ccc([N+](=O)[O-])cc2CO)cs1.
What is the InChIKey of [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol?
The InChIKey is ZCZPTEDJUZCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(2)14-15-11(8-21-14)7-20-13-4-3-12(16(18)19)5-10(13)6-17/h3-5,8-9,17H,6-7H2,1-2H3.
What are the key properties of [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol?
[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol has a molecular weight of 308.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol is sourced from PubChem (CID 61487358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).