(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H20N2O4S — CID 98211371

IUPAC(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H]1CCc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)sc2C1
InChIInChI=1S/C16H20N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h7,9-10,12-13H,2-6H2,1H3,(H,20,21)(H,17,18,19)/t7-,9-,10-,12-,13-/m0/s1
InChIKeyRHWVGJCBVGDZRC-OERCDCSISA-N
MW336.41 g/mol
LogP2.08
Rot. Bonds3

About (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98211371) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98211371
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H]1CCc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)sc2C1
InChIInChI=1S/C16H20N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h7,9-10,12-13H,2-6H2,1H3,(H,20,21)(H,17,18,19)/t7-,9-,10-,12-,13-/m0/s1
InChIKeyRHWVGJCBVGDZRC-OERCDCSISA-N
XLogP2.08
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

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1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
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N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
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N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 5173800
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 51083284
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 119271144
4-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 110226476
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4674627
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
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3-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98211371) is (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C[C@H]1CCc2nc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)sc2C1.
What is the InChIKey of (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RHWVGJCBVGDZRC-OERCDCSISA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-7-2-3-8-11(6-7)23-16(17-8)18-14(19)12-9-4-5-10(22-9)13(12)15(20)21/h7,9-10,12-13H,2-6H2,1H3,(H,20,21)(H,17,18,19)/t7-,9-,10-,12-,13-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98211371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).