2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid

C14H14N2O2S — CID 170131576

IUPAC2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2sc(N3C[C@@H]4CCC43)nc12
InChIInChI=1S/C14H14N2O2S/c1-7-4-9(13(17)18)5-11-12(7)15-14(19-11)16-6-8-2-3-10(8)16/h4-5,8,10H,2-3,6H2,1H3,(H,17,18)/t8-,10?/m0/s1
InChIKeyUAPWWTFZMKCLHE-PEHGTWAWSA-N
MW274.34 g/mol
LogP2.90
Rot. Bonds2

About 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid

2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 170131576) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID170131576
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2sc(N3C[C@@H]4CCC43)nc12
InChIInChI=1S/C14H14N2O2S/c1-7-4-9(13(17)18)5-11-12(7)15-14(19-11)16-6-8-2-3-10(8)16/h4-5,8,10H,2-3,6H2,1H3,(H,17,18)/t8-,10?/m0/s1
InChIKeyUAPWWTFZMKCLHE-PEHGTWAWSA-N
XLogP2.90
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724829
3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97199858
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 6623341
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580823
2-[(2S)-2-methylazetidin-1-yl]-[1,3]thiazolo[4,5-b]pyridine-6-carboxylic acid
CID 138688291
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
CID 28689590
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
2-[1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893518
2-[(1S,4S,5R)-5-[(3-cyclohexyl-5-cyclopropyl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 139345244
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-ethoxy-1,3-benzothiazole-6-carboxylic acid
CID 139345483
methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693722

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid (CID 170131576) is 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid is Cc1cc(C(=O)O)cc2sc(N3C[C@@H]4CCC43)nc12.
What is the InChIKey of 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UAPWWTFZMKCLHE-PEHGTWAWSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-7-4-9(13(17)18)5-11-12(7)15-14(19-11)16-6-8-2-3-10(8)16/h4-5,8,10H,2-3,6H2,1H3,(H,17,18)/t8-,10?/m0/s1.
What are the key properties of 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid?
2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-azabicyclo[2.2.0]hexan-2-yl]-4-methyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 170131576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).