2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C23H21N5O3S3 — CID 16898642

About 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16898642) has the molecular formula C23H21N5O3S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16898642
• Molecular Formula: C23H21N5O3S3
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.08
• IUPAC Name: 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3nc4ccc(C)cc4s3)cs2)c1
• InChI: InChI=1S/C23H21N5O3S3/c1-13-6-7-18-19(8-13)34-22(27-18)28-20(30)10-17-11-32-23(26-17)33-12-21(31)25-16-5-3-4-15(9-16)24-14(2)29/h3-9,11H,10,12H2,1-2H3,(H,24,29)(H,25,31)(H,27,28,30)
• InChIKey: VZBNFEFLBDJJMF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 16898642) is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3nc4ccc(C)cc4s3)cs2)c1.

What is the InChIKey of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is VZBNFEFLBDJJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S3/c1-13-6-7-18-19(8-13)34-22(27-18)28-20(30)10-17-11-32-23(26-17)33-12-21(31)25-16-5-3-4-15(9-16)24-14(2)29/h3-9,11H,10,12H2,1-2H3,(H,24,29)(H,25,31)(H,27,28,30).

What are the key properties of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 511.65 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16898642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).