(1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C23H26N2O3S — CID 129420429

About (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 129420429) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 129420429
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCc1ccc(-c2csc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)n2)cc1
• InChI: InChI=1S/C23H26N2O3S/c1-4-13-5-7-14(8-6-13)17-11-29-23(24-17)25-21(26)19-15-9-10-16(18(15)12(2)3)20(19)22(27)28/h5-8,11,15-16,19-20H,4,9-10H2,1-3H3,(H,27,28)(H,24,25,26)/t15-,16-,19+,20+/m0/s1
• InChIKey: UKJGSAZZKIRXKP-XAMWDVODSA-N
• XLogP: 5.00
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 129420429) is (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccc(-c2csc(NC(=O)[C@H]3[C@H](C(=O)O)[C@H]4CC[C@H]3C4=C(C)C)n2)cc1.

What is the InChIKey of (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is UKJGSAZZKIRXKP-XAMWDVODSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-13-5-7-14(8-6-13)17-11-29-23(24-17)25-21(26)19-15-9-10-16(18(15)12(2)3)20(19)22(27)28/h5-8,11,15-16,19-20H,4,9-10H2,1-3H3,(H,27,28)(H,24,25,26)/t15-,16-,19+,20+/m0/s1.

What are the key properties of (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 129420429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).