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

C19H16FN2O3S- — CID 11916163

IUPAC(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1sc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-9-16(10-4-6-13(20)7-5-10)21-19(26-9)22-17(23)14-11-2-3-12(8-11)15(14)18(24)25/h2-7,11-12,14-15H,8H2,1H3,(H,24,25)(H,21,22,23)/p-1/t11-,12+,14+,15+/m1/s1
InChIKeyALWYQLPHYBYLCO-DHMWGJHJSA-M
MW371.41 g/mol
LogP2.38
Rot. Bonds4

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

(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11916163) has the molecular formula C19H16FN2O3S- and a molecular weight of 371.41 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11916163
Molecular FormulaC19H16FN2O3S-
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1sc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-9-16(10-4-6-13(20)7-5-10)21-19(26-9)22-17(23)14-11-2-3-12(8-11)15(14)18(24)25/h2-7,11-12,14-15H,8H2,1H3,(H,24,25)(H,21,22,23)/p-1/t11-,12+,14+,15+/m1/s1
InChIKeyALWYQLPHYBYLCO-DHMWGJHJSA-M
XLogP2.38
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51417002
3-[[4-(4-butylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3354812
(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98370273
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide;hydrochloride
CID 119266983
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 119266982
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119266977
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2970872
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6993824
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177617
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
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CID 119681458

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11916163) is (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)nc1-c1ccc(F)cc1.
What is the InChIKey of (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ALWYQLPHYBYLCO-DHMWGJHJSA-M. The full InChI is InChI=1S/C19H17FN2O3S/c1-9-16(10-4-6-13(20)7-5-10)21-19(26-9)22-17(23)14-11-2-3-12(8-11)15(14)18(24)25/h2-7,11-12,14-15H,8H2,1H3,(H,24,25)(H,21,22,23)/p-1/t11-,12+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11916163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).