2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline

C11H9Cl2N3O2S — CID 104917275

IUPAC2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1ncc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C11H9Cl2N3O2S/c1-6-14-4-8(19-6)5-15-11-9(12)2-7(16(17)18)3-10(11)13/h2-4,15H,5H2,1H3
InChIKeyRWXBOZIQETWIGV-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.28
Rot. Bonds4

About 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 104917275) has the molecular formula C11H9Cl2N3O2S and a molecular weight of 318.19 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
PubChem CID104917275
Molecular FormulaC11H9Cl2N3O2S
Molecular Weight318.19 g/mol
Exact Mass316.98
IUPAC Name2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1ncc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C11H9Cl2N3O2S/c1-6-14-4-8(19-6)5-15-11-9(12)2-7(16(17)18)3-10(11)13/h2-4,15H,5H2,1H3
InChIKeyRWXBOZIQETWIGV-UHFFFAOYSA-N
XLogP4.28
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
CID 106891602
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238110
1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
CID 103079786
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (CID 104917275) is 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is Cc1ncc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is RWXBOZIQETWIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S/c1-6-14-4-8(19-6)5-15-11-9(12)2-7(16(17)18)3-10(11)13/h2-4,15H,5H2,1H3.
What are the key properties of 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 318.19 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 104917275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).