1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C14H14N2O3S2 — CID 40765621

IUPAC1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCc1nc2ccccc2s1
InChIInChI=1S/C14H14N2O3S2/c17-13(5-6-16-7-8-20-14(16)18)19-9-12-15-10-3-1-2-4-11(10)21-12/h1-4H,5-9H2
InChIKeyLYAMUNWDOPMVCD-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.90
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 40765621) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID40765621
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCc1nc2ccccc2s1
InChIInChI=1S/C14H14N2O3S2/c17-13(5-6-16-7-8-20-14(16)18)19-9-12-15-10-3-1-2-4-11(10)21-12/h1-4H,5-9H2
InChIKeyLYAMUNWDOPMVCD-UHFFFAOYSA-N
XLogP2.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18110819
N-(1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093634
1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
CID 134015360
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46638082
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505875
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 40765621) is 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C(CCN1CCSC1=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is LYAMUNWDOPMVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-13(5-6-16-7-8-20-14(16)18)19-9-12-15-10-3-1-2-4-11(10)21-12/h1-4H,5-9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 40765621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).