(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H16N2O3S — CID 844045

IUPAC(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2C3)sc1C
InChIInChI=1S/C14H16N2O3S/c1-6-7(2)20-14(15-6)16-12(17)10-8-3-4-9(5-8)11(10)13(18)19/h3-4,8-11H,5H2,1-2H3,(H,18,19)(H,15,16,17)/t8-,9+,10+,11+/m0/s1
InChIKeyPJNCHGLKENCWNV-LNFKQOIKSA-N
MW292.36 g/mol
LogP2.22
Rot. Bonds3

About (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 844045) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID844045
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2C3)sc1C
InChIInChI=1S/C14H16N2O3S/c1-6-7(2)20-14(15-6)16-12(17)10-8-3-4-9(5-8)11(10)13(18)19/h3-4,8-11H,5H2,1-2H3,(H,18,19)(H,15,16,17)/t8-,9+,10+,11+/m0/s1
InChIKeyPJNCHGLKENCWNV-LNFKQOIKSA-N
XLogP2.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.22
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 (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 844045) is (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2C3)sc1C.
What is the InChIKey of (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PJNCHGLKENCWNV-LNFKQOIKSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-6-7(2)20-14(15-6)16-12(17)10-8-3-4-9(5-8)11(10)13(18)19/h3-4,8-11H,5H2,1-2H3,(H,18,19)(H,15,16,17)/t8-,9+,10+,11+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 844045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).