(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C21H22N2O3S — CID 98300704

IUPAC(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)nc1-c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-2-15-18(14-6-4-3-5-7-14)22-21(27-15)23-19(24)16-12-8-10-13(11-9-12)17(16)20(25)26/h3-8,10,12-13,16-17H,2,9,11H2,1H3,(H,25,26)(H,22,23,24)/t12-,13-,16+,17-/m0/s1
InChIKeyONISCLVVLIAURN-CLROSIBMSA-N
MW382.49 g/mol
LogP4.22
Rot. Bonds5

About (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98300704) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98300704
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)nc1-c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-2-15-18(14-6-4-3-5-7-14)22-21(27-15)23-19(24)16-12-8-10-13(11-9-12)17(16)20(25)26/h3-8,10,12-13,16-17H,2,9,11H2,1H3,(H,25,26)(H,22,23,24)/t12-,13-,16+,17-/m0/s1
InChIKeyONISCLVVLIAURN-CLROSIBMSA-N
XLogP4.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7121338
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 88530807
1-(4-chlorobenzoyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 17119299
(1S,2S,3S,4R)-3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7406029
2-(4-bromophenyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5227913
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931739
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
(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
(1R,2R,3R,4R)-3-[(5-ethyl-3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720694
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7349449

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98300704) is (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)nc1-c1ccccc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ONISCLVVLIAURN-CLROSIBMSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-15-18(14-6-4-3-5-7-14)22-21(27-15)23-19(24)16-12-8-10-13(11-9-12)17(16)20(25)26/h3-8,10,12-13,16-17H,2,9,11H2,1H3,(H,25,26)(H,22,23,24)/t12-,13-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98300704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).