(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine

C18H17NO4S2 — CID 1026072

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCS[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO4S2/c20-25(21,11-8-14-4-2-1-3-5-14)19-9-10-24-18(19)15-6-7-16-17(12-15)23-13-22-16/h1-8,11-12,18H,9-10,13H2/b11-8+/t18-/m0/s1
InChIKeyISJPBFRPPFBUGD-MZEUMTGBSA-N
MW375.47 g/mol
LogP3.46
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine

(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine (PubChem CID 1026072) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine
PubChem CID1026072
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCS[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO4S2/c20-25(21,11-8-14-4-2-1-3-5-14)19-9-10-24-18(19)15-6-7-16-17(12-15)23-13-22-16/h1-8,11-12,18H,9-10,13H2/b11-8+/t18-/m0/s1
InChIKeyISJPBFRPPFBUGD-MZEUMTGBSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine (CID 1026072) is (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine is O=S(=O)(/C=C/c1ccccc1)N1CCS[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine?
The InChIKey is ISJPBFRPPFBUGD-MZEUMTGBSA-N. The full InChI is InChI=1S/C18H17NO4S2/c20-25(21,11-8-14-4-2-1-3-5-14)19-9-10-24-18(19)15-6-7-16-17(12-15)23-13-22-16/h1-8,11-12,18H,9-10,13H2/b11-8+/t18-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine?
(2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine has a molecular weight of 375.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-3-[(E)-2-phenylethenyl]sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 1026072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).