4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde

C8H6ClN3OS2 — CID 45036819

IUPAC4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
SMILESCn1ccnc1Sc1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H6ClN3OS2/c1-12-3-2-10-7(12)15-8-11-6(9)5(4-13)14-8/h2-4H,1H3
InChIKeyPVWNQKCCJBEDBC-UHFFFAOYSA-N
MW259.74 g/mol
LogP2.49
Rot. Bonds3

About 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde

4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde (PubChem CID 45036819) has the molecular formula C8H6ClN3OS2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
PubChem CID45036819
Molecular FormulaC8H6ClN3OS2
Molecular Weight259.74 g/mol
Exact Mass258.96
IUPAC Name4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
SMILESCn1ccnc1Sc1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H6ClN3OS2/c1-12-3-2-10-7(12)15-8-11-6(9)5(4-13)14-8/h2-4H,1H3
InChIKeyPVWNQKCCJBEDBC-UHFFFAOYSA-N
XLogP2.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde (CID 45036819) is 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde is Cn1ccnc1Sc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is PVWNQKCCJBEDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS2/c1-12-3-2-10-7(12)15-8-11-6(9)5(4-13)14-8/h2-4H,1H3.
What are the key properties of 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 259.74 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 45036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).