2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid

C13H15NO3S — CID 2728645

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid
SMILESCC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1
InChIInChI=1S/C13H15NO3S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)18-13/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAKBNVAXNPUUJJF-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.38
Rot. Bonds2

About 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid (PubChem CID 2728645) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid
PubChem CID2728645
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid
SMILESCC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1
InChIInChI=1S/C13H15NO3S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)18-13/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAKBNVAXNPUUJJF-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
CID 645976
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
N-(3-Acetylthio-2-methylpropanoyl)-N-phenylglycine
CID 20285476
2-(1,1,4-triketo-2,2-dimethyl-3H-1,5-benzothiazepin-5-yl)acetic acid
CID 5307718
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-phenyl)-amino]-acetic acid
CID 44373066
(1-oxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
CID 5307387
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 20967438
methyl (2,2-dimethyl-1-oxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetate
CID 5308732
methyl 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetate
CID 3665009
5-methyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one
CID 12629211
2,5-Dimethyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 14954373
[(2s)-4-Oxo-2-Phenyl-3,4-Dihydro-1,5-Benzothiazepin-5(2h)-Yl]acetic Acid
CID 25273095

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid (CID 2728645) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid is CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1.
What is the InChIKey of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
The InChIKey is AKBNVAXNPUUJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)18-13/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid has a molecular weight of 265.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid is sourced from PubChem (CID 2728645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).