3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole

C25H20Cl3N5O4S2 — CID 68770820

About 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole

3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole (PubChem CID 68770820) has the molecular formula C25H20Cl3N5O4S2 and a molecular weight of 624.96 g/mol. Its IUPAC name is 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
• PubChem CID: 68770820
• Molecular Formula: C25H20Cl3N5O4S2
• Molecular Weight: 624.96 g/mol
• Exact Mass: 623.00
• IUPAC Name: 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
• SMILES: NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1cc(Cl)c(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
• InChI: InChI=1S/C25H20Cl3N5O4S2/c26-16-8-6-15(7-9-16)10-20(23(29)34)30-25(35)17-12-18(27)19(28)13-22(17)33(39(36)37)24-21(31-38-32-24)11-14-4-2-1-3-5-14/h1-9,12-13,20H,10-11H2,(H2,29,34)(H,30,35)(H,36,37)
• InChIKey: KPNZROKFVCBILE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?

The IUPAC name of 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole (CID 68770820) is 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole.

What is the SMILES notation for 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?

The canonical SMILES for 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole is NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1cc(Cl)c(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)O.

What is the InChIKey of 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?

The InChIKey is KPNZROKFVCBILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N5O4S2/c26-16-8-6-15(7-9-16)10-20(23(29)34)30-25(35)17-12-18(27)19(28)13-22(17)33(39(36)37)24-21(31-38-32-24)11-14-4-2-1-3-5-14/h1-9,12-13,20H,10-11H2,(H2,29,34)(H,30,35)(H,36,37).

What are the key properties of 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole?

3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole has a molecular weight of 624.96 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole is sourced from PubChem (CID 68770820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).