3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid

C12H11NO3S — CID 22440123

IUPAC3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C=CSc2ccccc21
InChIInChI=1S/C12H11NO3S/c14-11-6-8-17-10-4-2-1-3-9(10)13(11)7-5-12(15)16/h1-4,6,8H,5,7H2,(H,15,16)
InChIKeySIXYXQDJYPAYAF-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.11
Rot. Bonds3

About 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid

3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid (PubChem CID 22440123) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid
PubChem CID22440123
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C=CSc2ccccc21
InChIInChI=1S/C12H11NO3S/c14-11-6-8-17-10-4-2-1-3-9(10)13(11)7-5-12(15)16/h1-4,6,8H,5,7H2,(H,15,16)
InChIKeySIXYXQDJYPAYAF-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878
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3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
CID 59928109
3-phenothiazin-10-yl-N'-phenylpropanehydrazide
CID 78775040
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
CID 10849046
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
CID 692911
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
CID 3061003
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid (CID 22440123) is 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid is O=C(O)CCN1C(=O)C=CSc2ccccc21.
What is the InChIKey of 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid?
The InChIKey is SIXYXQDJYPAYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-11-6-8-17-10-4-2-1-3-9(10)13(11)7-5-12(15)16/h1-4,6,8H,5,7H2,(H,15,16).
What are the key properties of 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid?
3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid is sourced from PubChem (CID 22440123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).