3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde

C16H16N2O4S2 — CID 174419304

IUPAC3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde
SMILESC=CC(c1c(C)noc1C)S(=O)(=O)N1c2ccccc2SC1C=O
InChIInChI=1S/C16H16N2O4S2/c1-4-14(16-10(2)17-22-11(16)3)24(20,21)18-12-7-5-6-8-13(12)23-15(18)9-19/h4-9,14-15H,1H2,2-3H3
InChIKeyYZJMXORGGBADOA-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.99
Rot. Bonds5

About 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde

3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde (PubChem CID 174419304) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde
PubChem CID174419304
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde
SMILESC=CC(c1c(C)noc1C)S(=O)(=O)N1c2ccccc2SC1C=O
InChIInChI=1S/C16H16N2O4S2/c1-4-14(16-10(2)17-22-11(16)3)24(20,21)18-12-7-5-6-8-13(12)23-15(18)9-19/h4-9,14-15H,1H2,2-3H3
InChIKeyYZJMXORGGBADOA-UHFFFAOYSA-N
XLogP2.99
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde (CID 174419304) is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde is C=CC(c1c(C)noc1C)S(=O)(=O)N1c2ccccc2SC1C=O.
What is the InChIKey of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is YZJMXORGGBADOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-4-14(16-10(2)17-22-11(16)3)24(20,21)18-12-7-5-6-8-13(12)23-15(18)9-19/h4-9,14-15H,1H2,2-3H3.
What are the key properties of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde?
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 364.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enylsulfonyl]-2H-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 174419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).