8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C33H29N3O5S2 — CID 18895512

About 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18895512) has the molecular formula C33H29N3O5S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18895512
• Molecular Formula: C33H29N3O5S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.15
• IUPAC Name: 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: CCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)n2)cc1
• InChI: InChI=1S/C33H29N3O5S2/c1-3-28(31(38)36-33-35-27(19-42-33)20-14-16-23(17-15-20)41-4-2)43-24-11-7-10-22(18-24)34-30(37)25-12-5-8-21-9-6-13-26(29(21)25)32(39)40/h5-19,28H,3-4H2,1-2H3,(H,34,37)(H,39,40)(H,35,36,38)
• InChIKey: AMWKHSUJYFEFAZ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18895512) is 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)n2)cc1.

What is the InChIKey of 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is AMWKHSUJYFEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5S2/c1-3-28(31(38)36-33-35-27(19-42-33)20-14-16-23(17-15-20)41-4-2)43-24-11-7-10-22(18-24)34-30(37)25-12-5-8-21-9-6-13-26(29(21)25)32(39)40/h5-19,28H,3-4H2,1-2H3,(H,34,37)(H,39,40)(H,35,36,38).

What are the key properties of 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 611.75 g/mol, XLogP of 7.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18895512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).