6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C28H29N3O5S2 — CID 18895188

About 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18895188) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 18895188
• Molecular Formula: C28H29N3O5S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.15
• IUPAC Name: 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)C4CC=CCC4C(=O)O)c3)n2)cc1
• InChI: InChI=1S/C28H29N3O5S2/c1-3-36-20-13-11-18(12-14-20)24-16-37-28(30-24)31-25(32)17(2)38-21-8-6-7-19(15-21)29-26(33)22-9-4-5-10-23(22)27(34)35/h4-8,11-17,22-23H,3,9-10H2,1-2H3,(H,29,33)(H,34,35)(H,30,31,32)
• InChIKey: PAFCISRHDLRBMI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18895188) is 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)C4CC=CCC4C(=O)O)c3)n2)cc1.

What is the InChIKey of 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is PAFCISRHDLRBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-3-36-20-13-11-18(12-14-20)24-16-37-28(30-24)31-25(32)17(2)38-21-8-6-7-19(15-21)29-26(33)22-9-4-5-10-23(22)27(34)35/h4-8,11-17,22-23H,3,9-10H2,1-2H3,(H,29,33)(H,34,35)(H,30,31,32).

What are the key properties of 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18895188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).