1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate

C19H18N2O5S2 — CID 2364925

IUPAC1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18N2O5S2/c22-19(26-13-18-20-16-6-1-2-7-17(16)27-18)14-4-3-5-15(12-14)28(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13H2
InChIKeyNGHKDTZHRCAVFD-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.67
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate

1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2364925) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2364925
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18N2O5S2/c22-19(26-13-18-20-16-6-1-2-7-17(16)27-18)14-4-3-5-15(12-14)28(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13H2
InChIKeyNGHKDTZHRCAVFD-UHFFFAOYSA-N
XLogP2.67
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate (CID 2364925) is 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NGHKDTZHRCAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-19(26-13-18-20-16-6-1-2-7-17(16)27-18)14-4-3-5-15(12-14)28(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate?
1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 418.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2364925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).