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

C20H19N2O3S- — CID 11917337

IUPAC(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3C4)n2)c(C)c1
InChIInChI=1S/C20H20N2O3S/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/h3-7,9,12-13,16-17H,8H2,1-2H3,(H,24,25)(H,21,22,23)/p-1/t12-,13+,16+,17+/m1/s1
InChIKeyJOTQGCJYZQDHRF-OQUILHJVSA-M
MW367.45 g/mol
LogP2.55
Rot. Bonds4

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

(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11917337) has the molecular formula C20H19N2O3S- and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11917337
Molecular FormulaC20H19N2O3S-
Molecular Weight367.45 g/mol
Exact Mass367.11
IUPAC Name(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3C4)n2)c(C)c1
InChIInChI=1S/C20H20N2O3S/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/h3-7,9,12-13,16-17H,8H2,1-2H3,(H,24,25)(H,21,22,23)/p-1/t12-,13+,16+,17+/m1/s1
InChIKeyJOTQGCJYZQDHRF-OQUILHJVSA-M
XLogP2.55
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

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,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6993824
(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
(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294705
1-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 119685811
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(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
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 4670180
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 25259755
(1S,2S,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7034679

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (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) is (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3C4)n2)c(C)c1.
What is the InChIKey of (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JOTQGCJYZQDHRF-OQUILHJVSA-M. The full InChI is InChI=1S/C20H20N2O3S/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/h3-7,9,12-13,16-17H,8H2,1-2H3,(H,24,25)(H,21,22,23)/p-1/t12-,13+,16+,17+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11917337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).