1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate

C17H14ClNO4S2 — CID 2428142

IUPAC1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H14ClNO4S2/c18-12-5-7-13(8-6-12)25(21,22)10-9-17(20)23-11-16-19-14-3-1-2-4-15(14)24-16/h1-8H,9-11H2
InChIKeyPQLXQEGVMKLWQR-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.86
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate

1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2428142) has the molecular formula C17H14ClNO4S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2428142
Molecular FormulaC17H14ClNO4S2
Molecular Weight395.89 g/mol
Exact Mass395.01
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H14ClNO4S2/c18-12-5-7-13(8-6-12)25(21,22)10-9-17(20)23-11-16-19-14-3-1-2-4-15(14)24-16/h1-8H,9-11H2
InChIKeyPQLXQEGVMKLWQR-UHFFFAOYSA-N
XLogP3.86
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate (CID 2428142) is 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is PQLXQEGVMKLWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S2/c18-12-5-7-13(8-6-12)25(21,22)10-9-17(20)23-11-16-19-14-3-1-2-4-15(14)24-16/h1-8H,9-11H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate?
1,3-benzothiazol-2-ylmethyl 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 395.89 g/mol, XLogP of 3.86, 6 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-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2428142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).