[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol

C11H9ClN2O4S — CID 80693655

IUPAC[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
SMILESCc1c(Oc2nc(Cl)c(CO)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4S/c1-6-7(14(16)17)3-2-4-8(6)18-11-13-10(12)9(5-15)19-11/h2-4,15H,5H2,1H3
InChIKeyNJPHBLPBLKFYAT-UHFFFAOYSA-N
MW300.72 g/mol
LogP3.30
Rot. Bonds4

About [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol

[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol (PubChem CID 80693655) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
PubChem CID80693655
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
SMILESCc1c(Oc2nc(Cl)c(CO)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4S/c1-6-7(14(16)17)3-2-4-8(6)18-11-13-10(12)9(5-15)19-11/h2-4,15H,5H2,1H3
InChIKeyNJPHBLPBLKFYAT-UHFFFAOYSA-N
XLogP3.30
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 53.30
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'}

Analyze [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63734876
[4-chloro-2-(2,4-dimethylphenoxy)-1,3-thiazol-5-yl]methanol
CID 80692917
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
3-chloro-6-(2-methyl-3-nitrophenoxy)pyridazine
CID 54915539
2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole
CID 79764108
4-chloro-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 61277340
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032203
2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
CID 107342029
5-(2-methyl-3-nitrophenoxy)thiophene-2-carbaldehyde
CID 113403916

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol (CID 80693655) is [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol is Cc1c(Oc2nc(Cl)c(CO)s2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol?
The InChIKey is NJPHBLPBLKFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c1-6-7(14(16)17)3-2-4-8(6)18-11-13-10(12)9(5-15)19-11/h2-4,15H,5H2,1H3.
What are the key properties of [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol?
[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol has a molecular weight of 300.72 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 80693655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).