(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate

C19H16N2O3S2 — CID 7895886

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OCc1coc(-c2cccs2)n1
InChIInChI=1S/C19H16N2O3S2/c22-18(9-3-8-17-21-14-5-1-2-6-15(14)26-17)23-11-13-12-24-19(20-13)16-7-4-10-25-16/h1-2,4-7,10,12H,3,8-9,11H2
InChIKeyKSYGDVQTFXNPKI-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.08
Rot. Bonds7

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7895886) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7895886
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OCc1coc(-c2cccs2)n1
InChIInChI=1S/C19H16N2O3S2/c22-18(9-3-8-17-21-14-5-1-2-6-15(14)26-17)23-11-13-12-24-19(20-13)16-7-4-10-25-16/h1-2,4-7,10,12H,3,8-9,11H2
InChIKeyKSYGDVQTFXNPKI-UHFFFAOYSA-N
XLogP5.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-naphthalen-1-ylacetate
CID 7782747
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-thiophen-2-yl-1,3-oxazol-4-yl)methanamine
CID 8803017
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(4-tert-butylphenoxy)acetate
CID 9327999
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 27547861
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7146562
3-(2-thiophen-2-yl-1,3-oxazol-4-yl)propanoic acid
CID 82287085
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 7895886) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is O=C(CCCc1nc2ccccc2s1)OCc1coc(-c2cccs2)n1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is KSYGDVQTFXNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c22-18(9-3-8-17-21-14-5-1-2-6-15(14)26-17)23-11-13-12-24-19(20-13)16-7-4-10-25-16/h1-2,4-7,10,12H,3,8-9,11H2.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 384.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7895886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).