S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate

C12H13NO3S2 — CID 737547

IUPACS-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SC2=NCCS2)cc1OC
InChIInChI=1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)18-12-13-5-6-17-12/h3-4,7H,5-6H2,1-2H3
InChIKeyATQUXBUFVBYGII-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.68
Rot. Bonds3

About S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate

S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate (PubChem CID 737547) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate
PubChem CID737547
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC NameS-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SC2=NCCS2)cc1OC
InChIInChI=1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)18-12-13-5-6-17-12/h3-4,7H,5-6H2,1-2H3
InChIKeyATQUXBUFVBYGII-UHFFFAOYSA-N
XLogP2.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate?
The IUPAC name of S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate (CID 737547) is S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate.
What is the SMILES notation for S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate?
The canonical SMILES for S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate is COc1ccc(C(=O)SC2=NCCS2)cc1OC.
What is the InChIKey of S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate?
The InChIKey is ATQUXBUFVBYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)18-12-13-5-6-17-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate?
S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate has a molecular weight of 283.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate is sourced from PubChem (CID 737547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).