N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide

C30H26ClN5O4S — CID 43819667

About N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide

N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide (PubChem CID 43819667) has the molecular formula C30H26ClN5O4S and a molecular weight of 588.09 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide
• PubChem CID: 43819667
• Molecular Formula: C30H26ClN5O4S
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.14
• IUPAC Name: N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide
• SMILES: CN(C)c1ccc(NC(=O)CN(Cc2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H26ClN5O4S/c1-34(2)22-13-11-21(12-14-22)32-26(37)15-35(16-27-33-24(18-41-27)19-7-9-20(31)10-8-19)28(38)17-36-25-6-4-3-5-23(25)29(39)30(36)40/h3-14,18H,15-17H2,1-2H3,(H,32,37)
• InChIKey: IZRIJFBWUGQOMX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide?

The IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide (CID 43819667) is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide.

What is the SMILES notation for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide?

The canonical SMILES for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide is CN(C)c1ccc(NC(=O)CN(Cc2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.

What is the InChIKey of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide?

The InChIKey is IZRIJFBWUGQOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O4S/c1-34(2)22-13-11-21(12-14-22)32-26(37)15-35(16-27-33-24(18-41-27)19-7-9-20(31)10-8-19)28(38)17-36-25-6-4-3-5-23(25)29(39)30(36)40/h3-14,18H,15-17H2,1-2H3,(H,32,37).

What are the key properties of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide?

N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide has a molecular weight of 588.09 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide is sourced from PubChem (CID 43819667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).