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

C15H18N2O3S — CID 106032460

IUPAC(2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nc(CCNC(=O)[C@H]2C3C=CC(C3)[C@H]2C(=O)O)cs1
InChIInChI=1S/C15H18N2O3S/c1-8-17-11(7-21-8)4-5-16-14(18)12-9-2-3-10(6-9)13(12)15(19)20/h2-3,7,9-10,12-13H,4-6H2,1H3,(H,16,18)(H,19,20)/t9?,10?,12-,13+/m0/s1
InChIKeyTWWKQIUGOXSBOJ-XYJRBWASSA-N
MW306.39 g/mol
LogP1.63
Rot. Bonds5

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

(2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106032460) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106032460
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nc(CCNC(=O)[C@H]2C3C=CC(C3)[C@H]2C(=O)O)cs1
InChIInChI=1S/C15H18N2O3S/c1-8-17-11(7-21-8)4-5-16-14(18)12-9-2-3-10(6-9)13(12)15(19)20/h2-3,7,9-10,12-13H,4-6H2,1H3,(H,16,18)(H,19,20)/t9?,10?,12-,13+/m0/s1
InChIKeyTWWKQIUGOXSBOJ-XYJRBWASSA-N
XLogP1.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.63
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

2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106041455
(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124864860
cis-(1R,2S)-4-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106032480
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
4-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]oxolane-3-carboxamide
CID 114140510
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 103629888
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 114139537
1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 106038526
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 119841465

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106032460) is (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nc(CCNC(=O)[C@H]2C3C=CC(C3)[C@H]2C(=O)O)cs1.
What is the InChIKey of (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TWWKQIUGOXSBOJ-XYJRBWASSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-8-17-11(7-21-8)4-5-16-14(18)12-9-2-3-10(6-9)13(12)15(19)20/h2-3,7,9-10,12-13H,4-6H2,1H3,(H,16,18)(H,19,20)/t9?,10?,12-,13+/m0/s1.
What are the key properties of (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106032460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).