(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

C19H17ClN2O3S — CID 51417002

IUPAC(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
SMILESCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/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)/t11-,12+,14-,15+/m1/s1
InChIKeyWLZBORNRLWNINM-OSRDXIQISA-N
MW388.88 g/mol
LogP4.23
Rot. Bonds4

About (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

(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 (PubChem CID 51417002) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51417002
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name(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
SMILESCc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/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)/t11-,12+,14-,15+/m1/s1
InChIKeyWLZBORNRLWNINM-OSRDXIQISA-N
XLogP4.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.23
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

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,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
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
(2S,3R)-3-[[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 168973747
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708964
(1R,2R,3R,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714884
(1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124716127
(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
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931739
(1R,2R,3S,4R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681331
(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-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 42917876

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is WLZBORNRLWNINM-OSRDXIQISA-N. The full InChI is InChI=1S/C19H17ClN2O3S/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)/t11-,12+,14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.88 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51417002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).