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

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

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 2123070) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name	2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID	2123070
Molecular Formula	C20H25ClN2OS
Molecular Weight	376.95 g/mol
Exact Mass	376.14
IUPAC Name	2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILES	Cc1ccc(/N=C2\SCCCN2C(=O)C[C@H]2C[C@@H]3CC[C@H]2C3)cc1Cl
InChI	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
InChIKey	HKCSWAAPCVUUSP-HLJNKFSSSA-N
XLogP	5.43
TPSA	32.67 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.95
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 2123070) is 2-[(1S,2R,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-[(1S,2R,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-[(1S,2R,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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?

The InChIKey is HKCSWAAPCVUUSP-HLJNKFSSSA-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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone?

2-[(1S,2R,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-[(1S,2R,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 2123070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).