5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine

C13H14ClN3O3S — CID 79761294

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(COc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C13H14ClN3O3S/c1-2-5-15-13-16-7-10(21-13)8-20-12-4-3-9(17(18)19)6-11(12)14/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)
InChIKeyWWZRKTPZSMMMCB-UHFFFAOYSA-N
MW327.79 g/mol
LogP4.11
Rot. Bonds7

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine

5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 79761294) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
PubChem CID79761294
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(COc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C13H14ClN3O3S/c1-2-5-15-13-16-7-10(21-13)8-20-12-4-3-9(17(18)19)6-11(12)14/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)
InChIKeyWWZRKTPZSMMMCB-UHFFFAOYSA-N
XLogP4.11
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 54.11
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

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
[5-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765434
5-[(2,6-dibromo-4-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79761181
N-propyl-5-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79775251
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79775296
6-[(2-chloro-4-nitrophenoxy)methyl]-N-ethylpyridin-2-amine
CID 79233930
[2-[[2-(propylamino)-1,3-thiazol-5-yl]methoxy]phenyl]methanol
CID 79775065
N-propyl-5-[(2,4,6-trimethylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79774785
5-[(4-propoxyphenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79762271

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine (CID 79761294) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(COc2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is WWZRKTPZSMMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-2-5-15-13-16-7-10(21-13)8-20-12-4-3-9(17(18)19)6-11(12)14/h3-4,6-7H,2,5,8H2,1H3,(H,15,16).
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 327.79 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79761294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).