(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H16N2O5S — CID 100700024

IUPAC(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)sc2c1
InChIInChI=1S/C16H16N2O5S/c1-22-7-2-3-8-11(6-7)24-16(17-8)18-14(19)12-9-4-5-10(23-9)13(12)15(20)21/h2-3,6,9-10,12-13H,4-5H2,1H3,(H,20,21)(H,17,18,19)/t9-,10-,12+,13+/m1/s1
InChIKeyLJRGRMKNMMZKEU-AAXDQBDMSA-N
MW348.38 g/mol
LogP2.12
Rot. Bonds4

About (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100700024) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100700024
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)sc2c1
InChIInChI=1S/C16H16N2O5S/c1-22-7-2-3-8-11(6-7)24-16(17-8)18-14(19)12-9-4-5-10(23-9)13(12)15(20)21/h2-3,6,9-10,12-13H,4-5H2,1H3,(H,20,21)(H,17,18,19)/t9-,10-,12+,13+/m1/s1
InChIKeyLJRGRMKNMMZKEU-AAXDQBDMSA-N
XLogP2.12
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid
CID 694579
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119669339
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4674627
(1R,6R)-6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 125423668
6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 121232631
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,4-dithiane-2-carboxamide
CID 112759270
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 110695611

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 100700024) is (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)sc2c1.
What is the InChIKey of (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LJRGRMKNMMZKEU-AAXDQBDMSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-22-7-2-3-8-11(6-7)24-16(17-8)18-14(19)12-9-4-5-10(23-9)13(12)15(20)21/h2-3,6,9-10,12-13H,4-5H2,1H3,(H,20,21)(H,17,18,19)/t9-,10-,12+,13+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100700024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).