5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine

C13H11ClN4S2 — CID 3112398

IUPAC5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN4S2/c1-7-11(20-12(15)16-7)10-6-19-13(18-10)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H2,15,16)(H,17,18)
InChIKeyUVOYRRXVWKDTKA-UHFFFAOYSA-N
MW322.85 g/mol
LogP4.55
Rot. Bonds3

About 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine

5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 3112398) has the molecular formula C13H11ClN4S2 and a molecular weight of 322.85 g/mol. Its IUPAC name is 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID3112398
Molecular FormulaC13H11ClN4S2
Molecular Weight322.85 g/mol
Exact Mass322.01
IUPAC Name5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN4S2/c1-7-11(20-12(15)16-7)10-6-19-13(18-10)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H2,15,16)(H,17,18)
InChIKeyUVOYRRXVWKDTKA-UHFFFAOYSA-N
XLogP4.55
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.85
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 3112398) is 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine is Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is UVOYRRXVWKDTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S2/c1-7-11(20-12(15)16-7)10-6-19-13(18-10)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H2,15,16)(H,17,18).
What are the key properties of 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine?
5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 322.85 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 3112398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).