3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile

C11H6ClN3O3S — CID 133426077

IUPAC3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile
SMILESCc1ccc([N+](=O)[O-])c(Oc2snc(Cl)c2C#N)c1
InChIInChI=1S/C11H6ClN3O3S/c1-6-2-3-8(15(16)17)9(4-6)18-11-7(5-13)10(12)14-19-11/h2-4H,1H3
InChIKeyQRHCXWRCZCDPNX-UHFFFAOYSA-N
MW295.71 g/mol
LogP3.68
Rot. Bonds3

About 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile

3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile (PubChem CID 133426077) has the molecular formula C11H6ClN3O3S and a molecular weight of 295.71 g/mol. Its IUPAC name is 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile
PubChem CID133426077
Molecular FormulaC11H6ClN3O3S
Molecular Weight295.71 g/mol
Exact Mass294.98
IUPAC Name3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile
SMILESCc1ccc([N+](=O)[O-])c(Oc2snc(Cl)c2C#N)c1
InChIInChI=1S/C11H6ClN3O3S/c1-6-2-3-8(15(16)17)9(4-6)18-11-7(5-13)10(12)14-19-11/h2-4H,1H3
InChIKeyQRHCXWRCZCDPNX-UHFFFAOYSA-N
XLogP3.68
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 53.68
H-Bond Donors ≤ 50
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

3-chloro-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile
CID 133424572
2,6-dimethyl-4-(5-methyl-2-nitrophenoxy)pyridine-3-carbonitrile
CID 81061226
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
2,3,5-trichloro-6-(5-methyl-2-nitrophenoxy)pyridine
CID 102749610
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
3-tert-butyl-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile
CID 141277348
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
6-(5-methyl-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80879134
N-[4-[(3-chloro-4-cyano-1,2-thiazol-5-yl)oxy]phenyl]-3-nitrobenzamide
CID 133424446
1-[3-chloro-4-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151382
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
3-(1-chlorocyclopropyl)-5-(2,5-dimethylphenoxy)-1,2-thiazole-4-carbonitrile
CID 141277389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile (CID 133426077) is 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile is Cc1ccc([N+](=O)[O-])c(Oc2snc(Cl)c2C#N)c1.
What is the InChIKey of 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile?
The InChIKey is QRHCXWRCZCDPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O3S/c1-6-2-3-8(15(16)17)9(4-6)18-11-7(5-13)10(12)14-19-11/h2-4H,1H3.
What are the key properties of 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile has a molecular weight of 295.71 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(5-methyl-2-nitrophenoxy)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133426077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).