(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H15BrN2O4S — CID 27525882

IUPAC(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H15BrN2O4S/c18-9-3-1-8(2-4-9)10-7-25-17(19-10)20-15(21)13-11-5-6-12(24-11)14(13)16(22)23/h1-4,7,11-14H,5-6H2,(H,22,23)(H,19,20,21)/t11-,12+,13+,14+/m1/s1
InChIKeyXCCBLJLLIOMBMK-RFGFWPKPSA-N
MW423.29 g/mol
LogP3.39
Rot. Bonds4

About (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27525882) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27525882
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Name(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H15BrN2O4S/c18-9-3-1-8(2-4-9)10-7-25-17(19-10)20-15(21)13-11-5-6-12(24-11)14(13)16(22)23/h1-4,7,11-14H,5-6H2,(H,22,23)(H,19,20,21)/t11-,12+,13+,14+/m1/s1
InChIKeyXCCBLJLLIOMBMK-RFGFWPKPSA-N
XLogP3.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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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,3S,4S)-3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519790
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11880550
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
(1R,2R,3R,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714884
(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
(1R,2S,3R,4S)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51400594
(1S,2R,3S,4S)-3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124763901
(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,2S,3R,4R)-3-[(4-bromo-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604306
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 27525882) is (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XCCBLJLLIOMBMK-RFGFWPKPSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c18-9-3-1-8(2-4-9)10-7-25-17(19-10)20-15(21)13-11-5-6-12(24-11)14(13)16(22)23/h1-4,7,11-14H,5-6H2,(H,22,23)(H,19,20,21)/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 423.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27525882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).