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

C20H22N2O3S — CID 98288443

IUPAC(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)n2)c(C)c1
InChIInChI=1S/C20H22N2O3S/c1-10-3-6-14(11(2)7-10)15-9-26-20(21-15)22-18(23)16-12-4-5-13(8-12)17(16)19(24)25/h3,6-7,9,12-13,16-17H,4-5,8H2,1-2H3,(H,24,25)(H,21,22,23)/t12-,13-,16+,17-/m0/s1
InChIKeyAIPOSJPUOSGZHA-CLROSIBMSA-N
MW370.47 g/mol
LogP4.11
Rot. Bonds4

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

(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98288443) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98288443
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)n2)c(C)c1
InChIInChI=1S/C20H22N2O3S/c1-10-3-6-14(11(2)7-10)15-9-26-20(21-15)22-18(23)16-12-4-5-13(8-12)17(16)19(24)25/h3,6-7,9,12-13,16-17H,4-5,8H2,1-2H3,(H,24,25)(H,21,22,23)/t12-,13-,16+,17-/m0/s1
InChIKeyAIPOSJPUOSGZHA-CLROSIBMSA-N
XLogP4.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820828
trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829
(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294705
(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,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
(1S,2R,3R,4S)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723247
(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
(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
(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124763901

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (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) is (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)n2)c(C)c1.
What is the InChIKey of (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AIPOSJPUOSGZHA-CLROSIBMSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-10-3-6-14(11(2)7-10)15-9-26-20(21-15)22-18(23)16-12-4-5-13(8-12)17(16)19(24)25/h3,6-7,9,12-13,16-17H,4-5,8H2,1-2H3,(H,24,25)(H,21,22,23)/t12-,13-,16+,17-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-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 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98288443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).