4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde

C16H15NOS — CID 87702602

IUPAC4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde
SMILESCc1ccc2c(c1)N(C)C(c1ccc(C=O)cc1)S2
InChIInChI=1S/C16H15NOS/c1-11-3-8-15-14(9-11)17(2)16(19-15)13-6-4-12(10-18)5-7-13/h3-10,16H,1-2H3
InChIKeyQAXDHQJNGDXXKP-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.05
Rot. Bonds2

About 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde

4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde (PubChem CID 87702602) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde
PubChem CID87702602
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde
SMILESCc1ccc2c(c1)N(C)C(c1ccc(C=O)cc1)S2
InChIInChI=1S/C16H15NOS/c1-11-3-8-15-14(9-11)17(2)16(19-15)13-6-4-12(10-18)5-7-13/h3-10,16H,1-2H3
InChIKeyQAXDHQJNGDXXKP-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde?
The IUPAC name of 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde (CID 87702602) is 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde?
The canonical SMILES for 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde is Cc1ccc2c(c1)N(C)C(c1ccc(C=O)cc1)S2.
What is the InChIKey of 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde?
The InChIKey is QAXDHQJNGDXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-11-3-8-15-14(9-11)17(2)16(19-15)13-6-4-12(10-18)5-7-13/h3-10,16H,1-2H3.
What are the key properties of 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde?
4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde has a molecular weight of 269.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde is sourced from PubChem (CID 87702602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).