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

C13H13N2O3S- — CID 6993824

IUPAC(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1csc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)n1
InChIInChI=1S/C13H14N2O3S/c1-6-5-19-13(14-6)15-11(16)9-7-2-3-8(4-7)10(9)12(17)18/h2-3,5,7-10H,4H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-,8+,9-,10+/m1/s1
InChIKeyXLLDXOLFVJYPTO-RGOKHQFPSA-M
MW277.32 g/mol
LogP0.58
Rot. Bonds3

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

(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 6993824) has the molecular formula C13H13N2O3S- and a molecular weight of 277.32 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-methyl-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-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID6993824
Molecular FormulaC13H13N2O3S-
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1csc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)n1
InChIInChI=1S/C13H14N2O3S/c1-6-5-19-13(14-6)15-11(16)9-7-2-3-8(4-7)10(9)12(17)18/h2-3,5,7-10H,4H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-,8+,9-,10+/m1/s1
InChIKeyXLLDXOLFVJYPTO-RGOKHQFPSA-M
XLogP0.58
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.58
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,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11917337
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(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
trans-(1S,3S)-1-N,3-N-bis(4-methyl-1,3-thiazol-2-yl)cyclohexane-1,3-dicarboxamide
CID 52526965
3-amino-N-(4-methyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119673379
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
(1R,2R,4R)-N-(4-methyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98277438
(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
N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 18072813

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-methyl-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-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 6993824) is (1R,2S,3R,4S)-3-[(4-methyl-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-methyl-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-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1csc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)n1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XLLDXOLFVJYPTO-RGOKHQFPSA-M. The full InChI is InChI=1S/C13H14N2O3S/c1-6-5-19-13(14-6)15-11(16)9-7-2-3-8(4-7)10(9)12(17)18/h2-3,5,7-10H,4H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-,8+,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.58, 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-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 6993824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).