2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide

C28H29N3O5S2 — CID 174863473

About 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide

2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide (PubChem CID 174863473) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
• PubChem CID: 174863473
• Molecular Formula: C28H29N3O5S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
• SMILES: COc1ccc(C(C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1
• InChI: InChI=1S/C28H29N3O5S2/c1-16-23(35-4)13-11-21(26(16)36-5)27(33)30-19-8-12-22-24(14-19)38-28(31-22)37-15-25(32)29-17(2)18-6-9-20(34-3)10-7-18/h6-14,17H,15H2,1-5H3,(H,29,32)(H,30,33)
• InChIKey: SJITUORNUSNUJC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The IUPAC name of 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide (CID 174863473) is 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide.

What is the SMILES notation for 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The canonical SMILES for 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide is COc1ccc(C(C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1.

What is the InChIKey of 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The InChIKey is SJITUORNUSNUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-16-23(35-4)13-11-21(26(16)36-5)27(33)30-19-8-12-22-24(14-19)38-28(31-22)37-15-25(32)29-17(2)18-6-9-20(34-3)10-7-18/h6-14,17H,15H2,1-5H3,(H,29,32)(H,30,33).

What are the key properties of 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide?

2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide has a molecular weight of 551.69 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide is sourced from PubChem (CID 174863473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).