(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione

C19H15NO3S2 — CID 126455244

IUPAC(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2ccc(OCc3ccccc3)c3ccsc23)S1
InChIInChI=1S/C19H15NO3S2/c21-18-16(25-19(22)20-18)10-13-6-7-15(14-8-9-24-17(13)14)23-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21,22)/t16-/m0/s1
InChIKeyNUZJKSMUMCMIJF-INIZCTEOSA-N
MW369.47 g/mol
LogP4.37
Rot. Bonds5

About (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126455244) has the molecular formula C19H15NO3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126455244
Molecular FormulaC19H15NO3S2
Molecular Weight369.47 g/mol
Exact Mass369.05
IUPAC Name(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2ccc(OCc3ccccc3)c3ccsc23)S1
InChIInChI=1S/C19H15NO3S2/c21-18-16(25-19(22)20-18)10-13-6-7-15(14-8-9-24-17(13)14)23-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21,22)/t16-/m0/s1
InChIKeyNUZJKSMUMCMIJF-INIZCTEOSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 126455244) is (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)[C@H](Cc2ccc(OCc3ccccc3)c3ccsc23)S1.
What is the InChIKey of (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NUZJKSMUMCMIJF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15NO3S2/c21-18-16(25-19(22)20-18)10-13-6-7-15(14-8-9-24-17(13)14)23-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 369.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-phenylmethoxy-1-benzothiophen-7-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126455244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).