3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

C15H16N2O4S2 — CID 57241133

IUPAC3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2c(N3CCOCC3)cccc2s1
InChIInChI=1S/C15H16N2O4S2/c18-12(19)8-9(15(20)22)14-16-13-10(2-1-3-11(13)23-14)17-4-6-21-7-5-17/h1-3,9H,4-8H2,(H,18,19)(H,20,22)
InChIKeyPCGKWDLQXGYXDA-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.15
Rot. Bonds5

About 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (PubChem CID 57241133) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
PubChem CID57241133
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2c(N3CCOCC3)cccc2s1
InChIInChI=1S/C15H16N2O4S2/c18-12(19)8-9(15(20)22)14-16-13-10(2-1-3-11(13)23-14)17-4-6-21-7-5-17/h1-3,9H,4-8H2,(H,18,19)(H,20,22)
InChIKeyPCGKWDLQXGYXDA-UHFFFAOYSA-N
XLogP2.15
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
CID 18967151
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
CID 173357256
7-morpholin-4-yl-1-benzothiophene-2-carboxylic acid
CID 121427368
3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 57106459
2-morpholin-4-ylbenzohydrazide
CID 7148386
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
CID 173357231
1-[4-(2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]ethanone
CID 50882386
2-iodo-6-morpholin-4-ylbenzoic acid
CID 171316340
2-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
3-amino-3-(3-morpholin-4-ylphenyl)propanoic acid
CID 117379221
(3S)-3-[4-[[(1R)-4-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 142745370

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (CID 57241133) is 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is O=C(O)CC(C(=O)S)c1nc2c(N3CCOCC3)cccc2s1.
What is the InChIKey of 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is PCGKWDLQXGYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-12(19)8-9(15(20)22)14-16-13-10(2-1-3-11(13)23-14)17-4-6-21-7-5-17/h1-3,9H,4-8H2,(H,18,19)(H,20,22).
What are the key properties of 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 352.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 57241133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).