(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C18H16BrN2O3S- — CID 11880550

IUPAC(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H17BrN2O3S/c19-12-5-3-9(4-6-12)13-8-25-18(20-13)21-16(22)14-10-1-2-11(7-10)15(14)17(23)24/h3-6,8,10-11,14-15H,1-2,7H2,(H,23,24)(H,20,21,22)/p-1/t10-,11+,14-,15+/m1/s1
InChIKeyVCXVSXKWDHGHLX-BVIHXZOGSA-M
MW420.31 g/mol
LogP2.92
Rot. Bonds4

About (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11880550) has the molecular formula C18H16BrN2O3S- and a molecular weight of 420.31 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11880550
Molecular FormulaC18H16BrN2O3S-
Molecular Weight420.31 g/mol
Exact Mass419.01
IUPAC Name(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H17BrN2O3S/c19-12-5-3-9(4-6-12)13-8-25-18(20-13)21-16(22)14-10-1-2-11(7-10)15(14)17(23)24/h3-6,8,10-11,14-15H,1-2,7H2,(H,23,24)(H,20,21,22)/p-1/t10-,11+,14-,15+/m1/s1
InChIKeyVCXVSXKWDHGHLX-BVIHXZOGSA-M
XLogP2.92
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18555815
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
(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,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
(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
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119690541
(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
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-bromobenzamide
CID 28861346

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11880550) is (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VCXVSXKWDHGHLX-BVIHXZOGSA-M. The full InChI is InChI=1S/C18H17BrN2O3S/c19-12-5-3-9(4-6-12)13-8-25-18(20-13)21-16(22)14-10-1-2-11(7-10)15(14)17(23)24/h3-6,8,10-11,14-15H,1-2,7H2,(H,23,24)(H,20,21,22)/p-1/t10-,11+,14-,15+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11880550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).