2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

C20H25ClN2OS — CID 18558299

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl
InChIInChI=1S/C20H25ClN2OS/c1-13-3-6-17(12-18(13)21)22-20-23(7-2-8-25-20)19(24)11-16-10-14-4-5-15(16)9-14/h3,6,12,14-16H,2,4-5,7-11H2,1H3/b22-20-/t14-,15-,16+/m1/s1
InChIKeyHKCSWAAPCVUUSP-XFYOIMAQSA-N
MW376.95 g/mol
LogP5.43
Rot. Bonds3

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 18558299) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID18558299
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl
InChIInChI=1S/C20H25ClN2OS/c1-13-3-6-17(12-18(13)21)22-20-23(7-2-8-25-20)19(24)11-16-10-14-4-5-15(16)9-14/h3,6,12,14-16H,2,4-5,7-11H2,1H3/b22-20-/t14-,15-,16+/m1/s1
InChIKeyHKCSWAAPCVUUSP-XFYOIMAQSA-N
XLogP5.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.95
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 18558299) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is Cc1ccc(/N=C2\SCCCN2C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is HKCSWAAPCVUUSP-XFYOIMAQSA-N. The full InChI is InChI=1S/C20H25ClN2OS/c1-13-3-6-17(12-18(13)21)22-20-23(7-2-8-25-20)19(24)11-16-10-14-4-5-15(16)9-14/h3,6,12,14-16H,2,4-5,7-11H2,1H3/b22-20-/t14-,15-,16+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 376.95 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 18558299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).