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

C32H27N3O5S2 — CID 19713340

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

8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 19713340) has the molecular formula C32H27N3O5S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 19713340
• Molecular Formula: C32H27N3O5S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.14
• IUPAC Name: 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: CCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4cccc5cccc(C(=O)O)c45)cc3)n2)cc1
• InChI: InChI=1S/C32H27N3O5S2/c1-3-40-23-14-10-20(11-15-23)27-18-41-32(34-27)35-29(36)19(2)42-24-16-12-22(13-17-24)33-30(37)25-8-4-6-21-7-5-9-26(28(21)25)31(38)39/h4-19H,3H2,1-2H3,(H,33,37)(H,38,39)(H,34,35,36)
• InChIKey: FGGFEJNUJKEODR-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 19713340) is 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4cccc5cccc(C(=O)O)c45)cc3)n2)cc1.

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

The InChIKey is FGGFEJNUJKEODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5S2/c1-3-40-23-14-10-20(11-15-23)27-18-41-32(34-27)35-29(36)19(2)42-24-16-12-22(13-17-24)33-30(37)25-8-4-6-21-7-5-9-26(28(21)25)31(38)39/h4-19H,3H2,1-2H3,(H,33,37)(H,38,39)(H,34,35,36).

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

8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 597.72 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 19713340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).