3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

C24H21N3O3S2 — CID 18912871

About 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 18912871) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• PubChem CID: 18912871
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3nc4ccc(C)cc4s3)c2)c1
• InChI: InChI=1S/C24H21N3O3S2/c1-15-9-10-20-21(11-15)32-24(26-20)27-22(28)14-31-19-8-4-6-17(13-19)25-23(29)16-5-3-7-18(12-16)30-2/h3-13H,14H2,1-2H3,(H,25,29)(H,26,27,28)
• InChIKey: YBMNKRHLSDXPKE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 18912871) is 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3nc4ccc(C)cc4s3)c2)c1.

What is the InChIKey of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The InChIKey is YBMNKRHLSDXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-15-9-10-20-21(11-15)32-24(26-20)27-22(28)14-31-19-8-4-6-17(13-19)25-23(29)16-5-3-7-18(12-16)30-2/h3-13H,14H2,1-2H3,(H,25,29)(H,26,27,28).

What are the key properties of 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).