ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

C26H24Cl2N6O3S2 — CID 5139191

About ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 5139191) has the molecular formula C26H24Cl2N6O3S2 and a molecular weight of 603.56 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 5139191
• Molecular Formula: C26H24Cl2N6O3S2
• Molecular Weight: 603.56 g/mol
• Exact Mass: 602.07
• IUPAC Name: ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4ccccc4Cl)n3-c3cccc(Cl)c3)n2)CC1
• InChI: InChI=1S/C26H24Cl2N6O3S2/c1-2-37-26(36)33-12-10-32(11-13-33)24(35)21-15-38-22(29-21)16-39-25-31-30-23(19-8-3-4-9-20(19)28)34(25)18-7-5-6-17(27)14-18/h3-9,14-15H,2,10-13,16H2,1H3
• InChIKey: JPQFZUSUHKNYJF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 93.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (CID 5139191) is ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4ccccc4Cl)n3-c3cccc(Cl)c3)n2)CC1.

What is the InChIKey of ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is JPQFZUSUHKNYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3S2/c1-2-37-26(36)33-12-10-32(11-13-33)24(35)21-15-38-22(29-21)16-39-25-31-30-23(19-8-3-4-9-20(19)28)34(25)18-7-5-6-17(27)14-18/h3-9,14-15H,2,10-13,16H2,1H3.

What are the key properties of ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?

ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 603.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 5139191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).