(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H22N2O3S — CID 124763901

IUPAC(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)n2)cc1
InChIInChI=1S/C20H22N2O3S/c1-2-11-3-5-12(6-4-11)15-10-26-20(21-15)22-18(23)16-13-7-8-14(9-13)17(16)19(24)25/h3-6,10,13-14,16-17H,2,7-9H2,1H3,(H,24,25)(H,21,22,23)/t13-,14-,16-,17+/m0/s1
InChIKeyCZLISFNNPUJHCS-NXNVCVFFSA-N
MW370.47 g/mol
LogP4.06
Rot. Bonds5

About (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124763901) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124763901
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)n2)cc1
InChIInChI=1S/C20H22N2O3S/c1-2-11-3-5-12(6-4-11)15-10-26-20(21-15)22-18(23)16-13-7-8-14(9-13)17(16)19(24)25/h3-6,10,13-14,16-17H,2,7-9H2,1H3,(H,24,25)(H,21,22,23)/t13-,14-,16-,17+/m0/s1
InChIKeyCZLISFNNPUJHCS-NXNVCVFFSA-N
XLogP4.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R,4S)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723247
(1R,2R,3R,4S)-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223499
(1R,2R,3R,4R)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 129420429
(1R,2S,3S,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27524683
(1S,2S,3S,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555818
cis-(1R,2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 2453305
(1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51373083
(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11880550
(1R,2R,3S,4S)-3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 26779366
(1S,2S,3R,4S)-3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18390510
(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98288443
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 17421007

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124763901) is (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccc(-c2csc(NC(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C(=O)O)n2)cc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CZLISFNNPUJHCS-NXNVCVFFSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-11-3-5-12(6-4-11)15-10-26-20(21-15)22-18(23)16-13-7-8-14(9-13)17(16)19(24)25/h3-6,10,13-14,16-17H,2,7-9H2,1H3,(H,24,25)(H,21,22,23)/t13-,14-,16-,17+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124763901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).