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

C17H13NO3S3 — CID 2821608

IUPACS-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(SCc1cccs1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C17H13NO3S3/c19-17(24-9-11-4-3-7-22-11)12-10-23-16(18-12)15-8-20-13-5-1-2-6-14(13)21-15/h1-7,10,15H,8-9H2
InChIKeyMKQQYJANKXLHNA-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.79
Rot. Bonds4

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

S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate (PubChem CID 2821608) has the molecular formula C17H13NO3S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
PubChem CID2821608
Molecular FormulaC17H13NO3S3
Molecular Weight375.50 g/mol
Exact Mass375.01
IUPAC NameS-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(SCc1cccs1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C17H13NO3S3/c19-17(24-9-11-4-3-7-22-11)12-10-23-16(18-12)15-8-20-13-5-1-2-6-14(13)21-15/h1-7,10,15H,8-9H2
InChIKeyMKQQYJANKXLHNA-UHFFFAOYSA-N
XLogP4.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.79
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-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The IUPAC name of S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate (CID 2821608) is S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate is O=C(SCc1cccs1)c1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
The InChIKey is MKQQYJANKXLHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S3/c19-17(24-9-11-4-3-7-22-11)12-10-23-16(18-12)15-8-20-13-5-1-2-6-14(13)21-15/h1-7,10,15H,8-9H2.
What are the key properties of S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate?
S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate has a molecular weight of 375.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(thiophen-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 2821608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).