2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde

C17H13NOS2 — CID 88826355

IUPAC2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde
SMILESO=CC(S)c1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C17H13NOS2/c19-11-14(20)17-18-15(12-7-3-1-4-8-12)16(21-17)13-9-5-2-6-10-13/h1-11,14,20H
InChIKeyRKLJDIKFNWESOD-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.65
Rot. Bonds4

About 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde

2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde (PubChem CID 88826355) has the molecular formula C17H13NOS2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde
PubChem CID88826355
Molecular FormulaC17H13NOS2
Molecular Weight311.43 g/mol
Exact Mass311.04
IUPAC Name2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde
SMILESO=CC(S)c1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C17H13NOS2/c19-11-14(20)17-18-15(12-7-3-1-4-8-12)16(21-17)13-9-5-2-6-10-13/h1-11,14,20H
InChIKeyRKLJDIKFNWESOD-UHFFFAOYSA-N
XLogP4.65
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde?
The IUPAC name of 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde (CID 88826355) is 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde.
What is the SMILES notation for 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde?
The canonical SMILES for 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde is O=CC(S)c1nc(-c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde?
The InChIKey is RKLJDIKFNWESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS2/c19-11-14(20)17-18-15(12-7-3-1-4-8-12)16(21-17)13-9-5-2-6-10-13/h1-11,14,20H.
What are the key properties of 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde?
2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde has a molecular weight of 311.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde is sourced from PubChem (CID 88826355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).