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

C10H7Cl2N3O2S — CID 110826694

IUPACN-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C10H7Cl2N3O2S/c11-7-2-1-6(8(12)3-7)4-13-10-14-5-9(18-10)15(16)17/h1-3,5H,4H2,(H,13,14)
InChIKeyRTNFXQAIZIQRFC-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.97
Rot. Bonds4

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

N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 110826694) has the molecular formula C10H7Cl2N3O2S and a molecular weight of 304.16 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID110826694
Molecular FormulaC10H7Cl2N3O2S
Molecular Weight304.16 g/mol
Exact Mass302.96
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C10H7Cl2N3O2S/c11-7-2-1-6(8(12)3-7)4-13-10-14-5-9(18-10)15(16)17/h1-3,5H,4H2,(H,13,14)
InChIKeyRTNFXQAIZIQRFC-UHFFFAOYSA-N
XLogP3.97
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.97
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-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine (CID 110826694) is N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(NCc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is RTNFXQAIZIQRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2S/c11-7-2-1-6(8(12)3-7)4-13-10-14-5-9(18-10)15(16)17/h1-3,5H,4H2,(H,13,14).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine?
N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 304.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 110826694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).