N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine

C11H9Cl2N3O2S — CID 102770406

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C11H9Cl2N3O2S/c12-8-2-1-7(9(13)5-8)3-4-14-11-15-6-10(19-11)16(17)18/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyALLLCRPGMXUDKV-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.01
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine

N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 102770406) has the molecular formula C11H9Cl2N3O2S and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID102770406
Molecular FormulaC11H9Cl2N3O2S
Molecular Weight318.19 g/mol
Exact Mass316.98
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C11H9Cl2N3O2S/c12-8-2-1-7(9(13)5-8)3-4-14-11-15-6-10(19-11)16(17)18/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyALLLCRPGMXUDKV-UHFFFAOYSA-N
XLogP4.01
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine (CID 102770406) is N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(NCCc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is ALLLCRPGMXUDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S/c12-8-2-1-7(9(13)5-8)3-4-14-11-15-6-10(19-11)16(17)18/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 318.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102770406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).