4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde

C7H8ClNO2S2 — CID 80692039

IUPAC4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(SCCCO)nc1Cl
InChIInChI=1S/C7H8ClNO2S2/c8-6-5(4-11)13-7(9-6)12-3-1-2-10/h4,10H,1-3H2
InChIKeySNWBZGOGHTUTQZ-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.08
Rot. Bonds5

About 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80692039) has the molecular formula C7H8ClNO2S2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID80692039
Molecular FormulaC7H8ClNO2S2
Molecular Weight237.73 g/mol
Exact Mass236.97
IUPAC Name4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(SCCCO)nc1Cl
InChIInChI=1S/C7H8ClNO2S2/c8-6-5(4-11)13-7(9-6)12-3-1-2-10/h4,10H,1-3H2
InChIKeySNWBZGOGHTUTQZ-UHFFFAOYSA-N
XLogP2.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 80692039) is 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(SCCCO)nc1Cl.
What is the InChIKey of 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is SNWBZGOGHTUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S2/c8-6-5(4-11)13-7(9-6)12-3-1-2-10/h4,10H,1-3H2.
What are the key properties of 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 237.73 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80692039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).