2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid

C18H15NO5S — CID 18968891

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid
SMILESO=C(O)CC1C(=O)Nc2ccccc2SC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO5S/c20-16(21)8-11-17(10-5-6-13-14(7-10)24-9-23-13)25-15-4-2-1-3-12(15)19-18(11)22/h1-7,11,17H,8-9H2,(H,19,22)(H,20,21)
InChIKeyIYAFKOVHTZSMFZ-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.29
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid (PubChem CID 18968891) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid
PubChem CID18968891
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid
SMILESO=C(O)CC1C(=O)Nc2ccccc2SC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO5S/c20-16(21)8-11-17(10-5-6-13-14(7-10)24-9-23-13)25-15-4-2-1-3-12(15)19-18(11)22/h1-7,11,17H,8-9H2,(H,19,22)(H,20,21)
InChIKeyIYAFKOVHTZSMFZ-UHFFFAOYSA-N
XLogP3.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607545
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126042
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126041
3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 12878963
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 19059470
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride
CID 70572876
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 75414740
1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7741492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid (CID 18968891) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid is O=C(O)CC1C(=O)Nc2ccccc2SC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid?
The InChIKey is IYAFKOVHTZSMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c20-16(21)8-11-17(10-5-6-13-14(7-10)24-9-23-13)25-15-4-2-1-3-12(15)19-18(11)22/h1-7,11,17H,8-9H2,(H,19,22)(H,20,21).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid?
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid has a molecular weight of 357.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 18968891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).