2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde

C11H8ClNOS2 — CID 66148112

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CSc2cccc(Cl)c2)s1
InChIInChI=1S/C11H8ClNOS2/c12-8-2-1-3-9(4-8)15-7-11-13-5-10(6-14)16-11/h1-6H,7H2
InChIKeyUDOPJQJSTIVOFY-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.90
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde

2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 66148112) has the molecular formula C11H8ClNOS2 and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde
PubChem CID66148112
Molecular FormulaC11H8ClNOS2
Molecular Weight269.78 g/mol
Exact Mass268.97
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CSc2cccc(Cl)c2)s1
InChIInChI=1S/C11H8ClNOS2/c12-8-2-1-3-9(4-8)15-7-11-13-5-10(6-14)16-11/h1-6H,7H2
InChIKeyUDOPJQJSTIVOFY-UHFFFAOYSA-N
XLogP3.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde (CID 66148112) is 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(CSc2cccc(Cl)c2)s1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is UDOPJQJSTIVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNOS2/c12-8-2-1-3-9(4-8)15-7-11-13-5-10(6-14)16-11/h1-6H,7H2.
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde?
2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 269.78 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 66148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).