5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine

C21H18Cl2N4S2 — CID 21357962

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21357962) has the molecular formula C21H18Cl2N4S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine
• PubChem CID: 21357962
• Molecular Formula: C21H18Cl2N4S2
• Molecular Weight: 461.44 g/mol
• Exact Mass: 460.03
• IUPAC Name: 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine
• SMILES: CC(C)c1ccc(Nc2nc(N)c(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)s2)cc1
• InChI: InChI=1S/C21H18Cl2N4S2/c1-11(2)12-3-6-14(7-4-12)25-21-27-19(24)18(29-21)20-26-17(10-28-20)13-5-8-15(22)16(23)9-13/h3-11H,24H2,1-2H3,(H,25,27)
• InChIKey: QSDJDCQXNTWCDN-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine (CID 21357962) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine.

What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine is CC(C)c1ccc(Nc2nc(N)c(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)s2)cc1.

What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

The InChIKey is QSDJDCQXNTWCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4S2/c1-11(2)12-3-6-14(7-4-12)25-21-27-19(24)18(29-21)20-26-17(10-28-20)13-5-8-15(22)16(23)9-13/h3-11H,24H2,1-2H3,(H,25,27).

What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 461.44 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).