4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

C13H10ClNOS2 — CID 80692328

IUPAC4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2ccc3c(c2)CCC3)nc1Cl
InChIInChI=1S/C13H10ClNOS2/c14-12-11(7-16)18-13(15-12)17-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2
InChIKeyXOPKKMLBDCCDSG-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.25
Rot. Bonds3

About 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80692328) has the molecular formula C13H10ClNOS2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID80692328
Molecular FormulaC13H10ClNOS2
Molecular Weight295.82 g/mol
Exact Mass294.99
IUPAC Name4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2ccc3c(c2)CCC3)nc1Cl
InChIInChI=1S/C13H10ClNOS2/c14-12-11(7-16)18-13(15-12)17-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2
InChIKeyXOPKKMLBDCCDSG-UHFFFAOYSA-N
XLogP4.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.25
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

4-chloro-2-(2,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carbaldehyde
CID 80692926
4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 113221109
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-3-carbaldehyde
CID 114057208
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylpyrimidin-4-amine
CID 80893063
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanal
CID 165440470
4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 80693133
2-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluoropyrimidine
CID 79075917
4-chloro-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 62867899
3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063707
5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102919304
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,2-dimethylpyrimidin-4-amine
CID 80893061
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 80692328) is 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Sc2ccc3c(c2)CCC3)nc1Cl.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is XOPKKMLBDCCDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNOS2/c14-12-11(7-16)18-13(15-12)17-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 295.82 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80692328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).