3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde

C15H11NO2S — CID 163198854

IUPAC3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S/c1-18-13-7-6-10(9-17)8-11(13)15-16-12-4-2-3-5-14(12)19-15/h2-9H,1H3
InChIKeyDCWPMYJIWFMMHM-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.78
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde

3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde (PubChem CID 163198854) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde
PubChem CID163198854
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S/c1-18-13-7-6-10(9-17)8-11(13)15-16-12-4-2-3-5-14(12)19-15/h2-9H,1H3
InChIKeyDCWPMYJIWFMMHM-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.78
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-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole
CID 132509007
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930228
2-[5-(9H-carbazol-1-yl)-2-methoxyphenyl]-1,3-benzothiazole
CID 141250783
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
CID 4077405
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde (CID 163198854) is 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde?
The InChIKey is DCWPMYJIWFMMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-18-13-7-6-10(9-17)8-11(13)15-16-12-4-2-3-5-14(12)19-15/h2-9H,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde?
3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde has a molecular weight of 269.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde is sourced from PubChem (CID 163198854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).