4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde

C15H11NOS2 — CID 55238001

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C15H11NOS2/c1-10-8-11(9-17)6-7-13(10)18-15-16-12-4-2-3-5-14(12)19-15/h2-9H,1H3
InChIKeyNJJNSQUFBNPRCH-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.57
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde

4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde (PubChem CID 55238001) has the molecular formula C15H11NOS2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
PubChem CID55238001
Molecular FormulaC15H11NOS2
Molecular Weight285.39 g/mol
Exact Mass285.03
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C15H11NOS2/c1-10-8-11(9-17)6-7-13(10)18-15-16-12-4-2-3-5-14(12)19-15/h2-9H,1H3
InChIKeyNJJNSQUFBNPRCH-UHFFFAOYSA-N
XLogP4.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.57
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-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
3-methyl-4-(3-methylphenyl)sulfanylbenzaldehyde
CID 63803402
2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 1484909
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
CID 155908019
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
CID 6296621

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde (CID 55238001) is 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1Sc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde?
The InChIKey is NJJNSQUFBNPRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS2/c1-10-8-11(9-17)6-7-13(10)18-15-16-12-4-2-3-5-14(12)19-15/h2-9H,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde?
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde has a molecular weight of 285.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde is sourced from PubChem (CID 55238001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).