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

C16H16N2O3S2 — CID 51373083

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

(1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51373083) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 51373083
• Molecular Formula: C16H16N2O3S2
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.06
• IUPAC Name: (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C16H16N2O3S2/c19-14(12-8-3-4-9(6-8)13(12)15(20)21)18-16-17-10(7-23-16)11-2-1-5-22-11/h1-2,5,7-9,12-13H,3-4,6H2,(H,20,21)(H,17,18,19)/t8-,9+,12+,13+/m1/s1
• InChIKey: XQXIQMFKLMRVGE-PSJXJDHFSA-N
• XLogP: 3.56
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51373083) is (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

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

The canonical SMILES for (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1nc(-c2cccs2)cs1.

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

The InChIKey is XQXIQMFKLMRVGE-PSJXJDHFSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-14(12-8-3-4-9(6-8)13(12)15(20)21)18-16-17-10(7-23-16)11-2-1-5-22-11/h1-2,5,7-9,12-13H,3-4,6H2,(H,20,21)(H,17,18,19)/t8-,9+,12+,13+/m1/s1.

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

(1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51373083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).