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

C21H21FN2O3S — CID 4529069

IUPAC3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)Nc1nc(-c3ccc(F)cc3)cs1)C2C(=O)O
InChIInChI=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)
InChIKeyIVSADFKIURGWBT-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.58
Rot. Bonds4

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

3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4529069) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4529069
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)Nc1nc(-c3ccc(F)cc3)cs1)C2C(=O)O
InChIInChI=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)
InChIKeyIVSADFKIURGWBT-UHFFFAOYSA-N
XLogP4.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 4529069) is 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 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 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1C2CCC1C(C(=O)Nc1nc(-c3ccc(F)cc3)cs1)C2C(=O)O.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
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 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 4529069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).