5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde

C19H13NO4S2 — CID 169334876

IUPAC5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3nc(S(=O)(=O)Cc4ccccc4)sc3c2)o1
InChIInChI=1S/C19H13NO4S2/c21-11-15-7-9-17(24-15)14-6-8-16-18(10-14)25-19(20-16)26(22,23)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyXPNUMQFKYCNRBU-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.34
Rot. Bonds5

About 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde

5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde (PubChem CID 169334876) has the molecular formula C19H13NO4S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde
PubChem CID169334876
Molecular FormulaC19H13NO4S2
Molecular Weight383.45 g/mol
Exact Mass383.03
IUPAC Name5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3nc(S(=O)(=O)Cc4ccccc4)sc3c2)o1
InChIInChI=1S/C19H13NO4S2/c21-11-15-7-9-17(24-15)14-6-8-16-18(10-14)25-19(20-16)26(22,23)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyXPNUMQFKYCNRBU-UHFFFAOYSA-N
XLogP4.34
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde (CID 169334876) is 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde is O=Cc1ccc(-c2ccc3nc(S(=O)(=O)Cc4ccccc4)sc3c2)o1.
What is the InChIKey of 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde?
The InChIKey is XPNUMQFKYCNRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4S2/c21-11-15-7-9-17(24-15)14-6-8-16-18(10-14)25-19(20-16)26(22,23)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde?
5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde has a molecular weight of 383.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde is sourced from PubChem (CID 169334876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).