2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde

C11H8ClNOS2 — CID 66148273

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(CSc2cccc(Cl)c2)n1
InChIInChI=1S/C11H8ClNOS2/c12-8-2-1-3-10(4-8)15-7-11-13-9(5-14)6-16-11/h1-6H,7H2
InChIKeyMAVULYZWKAHHQL-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.90
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde

2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 66148273) 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-4-carbaldehyde.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde
PubChem CID66148273
Molecular FormulaC11H8ClNOS2
Molecular Weight269.78 g/mol
Exact Mass268.97
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(CSc2cccc(Cl)c2)n1
InChIInChI=1S/C11H8ClNOS2/c12-8-2-1-3-10(4-8)15-7-11-13-9(5-14)6-16-11/h1-6H,7H2
InChIKeyMAVULYZWKAHHQL-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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Related Compounds

2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde
CID 66073284
[2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]methanol
CID 66146896
2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde
CID 66148112
2-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-4-carbaldehyde
CID 60998346
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
5-chloro-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66146272
N-[[2-[(3-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841219
4-methyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 112694962
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
3,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 63539043

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde (CID 66148273) is 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde is O=Cc1csc(CSc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is MAVULYZWKAHHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNOS2/c12-8-2-1-3-10(4-8)15-7-11-13-9(5-14)6-16-11/h1-6H,7H2.
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carbaldehyde?
2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-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-4-carbaldehyde is sourced from PubChem (CID 66148273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).