(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C16H16N2O3S — CID 98563078

IUPAC(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H16N2O3S/c19-14(12-8-5-6-9(7-8)13(12)15(20)21)18-16-17-10-3-1-2-4-11(10)22-16/h1-4,8-9,12-13H,5-7H2,(H,20,21)(H,17,18,19)/t8-,9-,12-,13+/m0/s1
InChIKeyQABHXWMGVKPZJC-WTTBSCSTSA-N
MW316.38 g/mol
LogP2.98
Rot. Bonds3

About (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98563078) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98563078
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H16N2O3S/c19-14(12-8-5-6-9(7-8)13(12)15(20)21)18-16-17-10-3-1-2-4-11(10)22-16/h1-4,8-9,12-13H,5-7H2,(H,20,21)(H,17,18,19)/t8-,9-,12-,13+/m0/s1
InChIKeyQABHXWMGVKPZJC-WTTBSCSTSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2836976
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102687647
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
N-(1,3-benzothiazol-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 4815545
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
N-(1,3-benzothiazol-2-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118820

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98563078) is (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QABHXWMGVKPZJC-WTTBSCSTSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-14(12-8-5-6-9(7-8)13(12)15(20)21)18-16-17-10-3-1-2-4-11(10)22-16/h1-4,8-9,12-13H,5-7H2,(H,20,21)(H,17,18,19)/t8-,9-,12-,13+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98563078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).