2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde

C16H10ClNOS — CID 71412330

IUPAC2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde
SMILESO=CC=C1Sc2ccc(Cl)cc2N=C1c1ccccc1
InChIInChI=1S/C16H10ClNOS/c17-12-6-7-14-13(10-12)18-16(15(20-14)8-9-19)11-4-2-1-3-5-11/h1-10H
InChIKeyPPKJTZMIVAMDLI-UHFFFAOYSA-N
MW299.78 g/mol
LogP4.65
Rot. Bonds2

About 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde

2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde (PubChem CID 71412330) has the molecular formula C16H10ClNOS and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde
PubChem CID71412330
Molecular FormulaC16H10ClNOS
Molecular Weight299.78 g/mol
Exact Mass299.02
IUPAC Name2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde
SMILESO=CC=C1Sc2ccc(Cl)cc2N=C1c1ccccc1
InChIInChI=1S/C16H10ClNOS/c17-12-6-7-14-13(10-12)18-16(15(20-14)8-9-19)11-4-2-1-3-5-11/h1-10H
InChIKeyPPKJTZMIVAMDLI-UHFFFAOYSA-N
XLogP4.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde?
The IUPAC name of 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde (CID 71412330) is 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde.
What is the SMILES notation for 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde?
The canonical SMILES for 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde is O=CC=C1Sc2ccc(Cl)cc2N=C1c1ccccc1.
What is the InChIKey of 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde?
The InChIKey is PPKJTZMIVAMDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNOS/c17-12-6-7-14-13(10-12)18-16(15(20-14)8-9-19)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde?
2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde has a molecular weight of 299.78 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-phenyl-1,4-benzothiazin-2-ylidene)acetaldehyde is sourced from PubChem (CID 71412330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).