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

C14H15N2O3S- — CID 11895926

IUPAC(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1/t8-,9+,10-,11+/m1/s1
InChIKeyPJNCHGLKENCWNV-YTWAJWBKSA-M
MW291.35 g/mol
LogP0.89
Rot. Bonds3

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

(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11895926) has the molecular formula C14H15N2O3S- and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11895926
Molecular FormulaC14H15N2O3S-
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1/t8-,9+,10-,11+/m1/s1
InChIKeyPJNCHGLKENCWNV-YTWAJWBKSA-M
XLogP0.89
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11895926) is (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate 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 (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PJNCHGLKENCWNV-YTWAJWBKSA-M. 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)/p-1/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11895926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).