S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate

C16H11NO3S3 — CID 2821595

IUPACS-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
InChIKeyCZEDIMGCHBDRMM-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.65
Rot. Bonds3

About S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate

S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate (PubChem CID 2821595) has the molecular formula C16H11NO3S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
PubChem CID2821595
Molecular FormulaC16H11NO3S3
Molecular Weight361.47 g/mol
Exact Mass360.99
IUPAC NameS-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
InChIKeyCZEDIMGCHBDRMM-UHFFFAOYSA-N
XLogP4.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The IUPAC name of S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate (CID 2821595) is S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate is O=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The InChIKey is CZEDIMGCHBDRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2.
What are the key properties of S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate has a molecular weight of 361.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-thiophen-2-yl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 2821595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).