1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C18H18N2O5S3 — CID 2404666

IUPAC1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)OCc1nc2ccccc2s1
InChIInChI=1S/C18H18N2O5S3/c21-17(25-12-16-19-14-3-1-2-4-15(14)27-16)11-13-5-6-18(26-13)28(22,23)20-7-9-24-10-8-20/h1-6H,7-12H2
InChIKeyWGUXKPKKUQFRGG-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.66
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 2404666) has the molecular formula C18H18N2O5S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID2404666
Molecular FormulaC18H18N2O5S3
Molecular Weight438.55 g/mol
Exact Mass438.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)OCc1nc2ccccc2s1
InChIInChI=1S/C18H18N2O5S3/c21-17(25-12-16-19-14-3-1-2-4-15(14)27-16)11-13-5-6-18(26-13)28(22,23)20-7-9-24-10-8-20/h1-6H,7-12H2
InChIKeyWGUXKPKKUQFRGG-UHFFFAOYSA-N
XLogP2.66
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 2404666) is 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is WGUXKPKKUQFRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S3/c21-17(25-12-16-19-14-3-1-2-4-15(14)27-16)11-13-5-6-18(26-13)28(22,23)20-7-9-24-10-8-20/h1-6H,7-12H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 438.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 2404666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).