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

C21H21FN2O3S — CID 51400594

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

(1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51400594) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 51400594
• Molecular Formula: C21H21FN2O3S
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.13
• IUPAC Name: (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C21H21FN2O3S/c1-10(2)16-13-7-8-14(16)18(20(26)27)17(13)19(25)24-21-23-15(9-28-21)11-3-5-12(22)6-4-11/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,14+,17-,18+/m1/s1
• InChIKey: IVSADFKIURGWBT-NONVJHHQSA-N
• XLogP: 4.58
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	4.58
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,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 51400594) is (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

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

The canonical SMILES for (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is IVSADFKIURGWBT-NONVJHHQSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-10(2)16-13-7-8-14(16)18(20(26)27)17(13)19(25)24-21-23-15(9-28-21)11-3-5-12(22)6-4-11/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,14+,17-,18+/m1/s1.

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

(1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51400594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).