2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole

C11H9ClN2O3S — CID 79764108

IUPAC2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole
SMILESCc1c(OCc2cnc(Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O3S/c1-7-9(14(15)16)3-2-4-10(7)17-6-8-5-13-11(12)18-8/h2-5H,6H2,1H3
InChIKeyCBWNTTRWPHBCCS-UHFFFAOYSA-N
MW284.72 g/mol
LogP3.59
Rot. Bonds4

About 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole

2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole (PubChem CID 79764108) has the molecular formula C11H9ClN2O3S and a molecular weight of 284.72 g/mol. Its IUPAC name is 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole
PubChem CID79764108
Molecular FormulaC11H9ClN2O3S
Molecular Weight284.72 g/mol
Exact Mass284.00
IUPAC Name2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole
SMILESCc1c(OCc2cnc(Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O3S/c1-7-9(14(15)16)3-2-4-10(7)17-6-8-5-13-11(12)18-8/h2-5H,6H2,1H3
InChIKeyCBWNTTRWPHBCCS-UHFFFAOYSA-N
XLogP3.59
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-bromo-5-[(2-methyl-3-nitrophenoxy)methyl]thiophene
CID 47214173
2-chloro-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,3-thiazole
CID 79764993
5-[(2-methyl-3-nitrophenoxy)methyl]pyridin-2-amine
CID 62195557
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
2-[(2-methyl-3-nitrophenoxy)methyl]pyridin-4-amine
CID 79250743
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
6-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903322
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 79765645
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole (CID 79764108) is 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole is Cc1c(OCc2cnc(Cl)s2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole?
The InChIKey is CBWNTTRWPHBCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S/c1-7-9(14(15)16)3-2-4-10(7)17-6-8-5-13-11(12)18-8/h2-5H,6H2,1H3.
What are the key properties of 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole?
2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole has a molecular weight of 284.72 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 79764108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).