(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H13N2O3S- — CID 11900348

IUPAC(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H14N2O3S/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/h1-6,8-9,12-13H,7H2,(H,20,21)(H,17,18,19)/p-1/t8-,9+,12+,13+/m1/s1
InChIKeyDYFKMYSUQISRAG-PSJXJDHFSA-M
MW313.36 g/mol
LogP1.42
Rot. Bonds3

About (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11900348) has the molecular formula C16H13N2O3S- and a molecular weight of 313.36 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11900348
Molecular FormulaC16H13N2O3S-
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H14N2O3S/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/h1-6,8-9,12-13H,7H2,(H,20,21)(H,17,18,19)/p-1/t8-,9+,12+,13+/m1/s1
InChIKeyDYFKMYSUQISRAG-PSJXJDHFSA-M
XLogP1.42
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7121410
1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98368936
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6993824
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98221571
(2S,3R)-3-[[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 168973747

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11900348) is (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DYFKMYSUQISRAG-PSJXJDHFSA-M. The full InChI is InChI=1S/C16H14N2O3S/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/h1-6,8-9,12-13H,7H2,(H,20,21)(H,17,18,19)/p-1/t8-,9+,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.42, 3 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-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11900348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).