3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide

C27H25N3O5S2 — CID 18899449

About 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 18899449) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
• PubChem CID: 18899449
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)CSc3cccc(NC(=O)c4ccc(OC)c(OC)c4)c3)n2)c1
• InChI: InChI=1S/C27H25N3O5S2/c1-33-20-8-4-6-17(12-20)22-15-37-27(29-22)30-25(31)16-36-21-9-5-7-19(14-21)28-26(32)18-10-11-23(34-2)24(13-18)35-3/h4-15H,16H2,1-3H3,(H,28,32)(H,29,30,31)
• InChIKey: SFPLJCRQGOWBHA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 18899449) is 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide is COc1cccc(-c2csc(NC(=O)CSc3cccc(NC(=O)c4ccc(OC)c(OC)c4)c3)n2)c1.

What is the InChIKey of 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The InChIKey is SFPLJCRQGOWBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-33-20-8-4-6-17(12-20)22-15-37-27(29-22)30-25(31)16-36-21-9-5-7-19(14-21)28-26(32)18-10-11-23(34-2)24(13-18)35-3/h4-15H,16H2,1-3H3,(H,28,32)(H,29,30,31).

What are the key properties of 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide?

3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).