(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C14H13BrN2O3S — CID 87167281

IUPAC(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)C1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C14H13BrN2O3S/c15-8-5-16-13(21-8)17-11(18)9-6-1-2-7(10(9)12(19)20)14(6)3-4-14/h1-2,5-7,9-10H,3-4H2,(H,19,20)(H,16,17,18)/t6-,7+,9?,10+/m0/s1
InChIKeyMKTMJKWLHABXPH-XKLSWXRMSA-N
MW369.24 g/mol
LogP2.76
Rot. Bonds3

About (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 87167281) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID87167281
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(Nc1ncc(Br)s1)C1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C14H13BrN2O3S/c15-8-5-16-13(21-8)17-11(18)9-6-1-2-7(10(9)12(19)20)14(6)3-4-14/h1-2,5-7,9-10H,3-4H2,(H,19,20)(H,16,17,18)/t6-,7+,9?,10+/m0/s1
InChIKeyMKTMJKWLHABXPH-XKLSWXRMSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.76
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

(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422013
(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[3-(dimethylamino)propyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422208
(1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 66820056
(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422124
3-[(3-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 2832308
(2R,5S)-5-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944552
(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[3-(methylamino)propyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422026
N-(5-bromo-1,3-thiazol-2-yl)cyclooctanecarboxamide
CID 65018719
(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[2-(2-hydroxyethoxy)ethyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 87422340
4-amino-N-(5-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 60849806
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511489

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 87167281) is (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is O=C(Nc1ncc(Br)s1)C1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is MKTMJKWLHABXPH-XKLSWXRMSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c15-8-5-16-13(21-8)17-11(18)9-6-1-2-7(10(9)12(19)20)14(6)3-4-14/h1-2,5-7,9-10H,3-4H2,(H,19,20)(H,16,17,18)/t6-,7+,9?,10+/m0/s1.
What are the key properties of (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 369.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 87167281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).