3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H16F2N2O3S — CID 2887303

IUPAC3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C18H16F2N2O3S/c19-10-3-4-11(12(20)6-10)13-7-26-18(21-13)22-16(23)14-8-1-2-9(5-8)15(14)17(24)25/h3-4,6-9,14-15H,1-2,5H2,(H,24,25)(H,21,22,23)
InChIKeyFMOYQCTWRYPGEZ-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.77
Rot. Bonds4

About 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887303) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887303
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C18H16F2N2O3S/c19-10-3-4-11(12(20)6-10)13-7-26-18(21-13)22-16(23)14-8-1-2-9(5-8)15(14)17(24)25/h3-4,6-9,14-15H,1-2,5H2,(H,24,25)(H,21,22,23)
InChIKeyFMOYQCTWRYPGEZ-UHFFFAOYSA-N
XLogP3.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887303) is 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1.
What is the InChIKey of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FMOYQCTWRYPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c19-10-3-4-11(12(20)6-10)13-7-26-18(21-13)22-16(23)14-8-1-2-9(5-8)15(14)17(24)25/h3-4,6-9,14-15H,1-2,5H2,(H,24,25)(H,21,22,23).
What are the key properties of 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).