2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

C14H13NO2S3 — CID 81173295

IUPAC2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C2CSCCS2)nc1-c1ccccc1
InChIInChI=1S/C14H13NO2S3/c16-14(17)12-11(9-4-2-1-3-5-9)15-13(20-12)10-8-18-6-7-19-10/h1-5,10H,6-8H2,(H,16,17)
InChIKeySXIHZNZNWQAUEB-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.03
Rot. Bonds3

About 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 81173295) has the molecular formula C14H13NO2S3 and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID81173295
Molecular FormulaC14H13NO2S3
Molecular Weight323.46 g/mol
Exact Mass323.01
IUPAC Name2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(C2CSCCS2)nc1-c1ccccc1
InChIInChI=1S/C14H13NO2S3/c16-14(17)12-11(9-4-2-1-3-5-9)15-13(20-12)10-8-18-6-7-19-10/h1-5,10H,6-8H2,(H,16,17)
InChIKeySXIHZNZNWQAUEB-UHFFFAOYSA-N
XLogP4.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 81173295) is 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(C2CSCCS2)nc1-c1ccccc1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SXIHZNZNWQAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S3/c16-14(17)12-11(9-4-2-1-3-5-9)15-13(20-12)10-8-18-6-7-19-10/h1-5,10H,6-8H2,(H,16,17).
What are the key properties of 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 323.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81173295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).