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

C22H30N2OS — CID 2108116

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C22H30N2OS/c1-15(2)19-6-3-4-7-20(19)23-22-24(10-5-11-26-22)21(25)14-18-13-16-8-9-17(18)12-16/h3-4,6-7,15-18H,5,8-14H2,1-2H3/b23-22-/t16-,17+,18+/m0/s1
InChIKeyPMUKLPMXSHMQKK-DLEBXTHMSA-N
MW370.56 g/mol
LogP5.59
Rot. Bonds4

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

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 2108116) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID2108116
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C22H30N2OS/c1-15(2)19-6-3-4-7-20(19)23-22-24(10-5-11-26-22)21(25)14-18-13-16-8-9-17(18)12-16/h3-4,6-7,15-18H,5,8-14H2,1-2H3/b23-22-/t16-,17+,18+/m0/s1
InChIKeyPMUKLPMXSHMQKK-DLEBXTHMSA-N
XLogP5.59
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Isopropylphenyl)imino-3-propionyl-5,5-dimethyl-1,3-thiazine
CID 12146780
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CID 583366
4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one
CID 59485237
N-Phenyl-N'-propyl-6-phenyl-2-iminotetrahydro-1,3-thiazin-4-one
CID 139193770
N-Phenyl-N'-ethyl-5-benzyl-2-iminothiazolidin-4-one
CID 139193772
2-(2-Fluorophenyl)-1-(2-phenylimino-1,3-thiazinan-3-yl)ethanone
CID 2601307
3,3-Diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one
CID 3928079
(3-Fluorophenyl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 7943743
(E)-3-(4-fluorophenyl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]prop-2-en-1-one
CID 7943754
2-(2-Fluorophenyl)-1-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
CID 7947841
5-(4-Methylbenzyl)-2-[4-(2-methylphenyl)piperazino]-1,3-thiazol-4(5H)-one
CID 4105679
2-[2-[(3,4-dimethyl-5H-1,3-thiazol-5-id-2-ylidene)amino]phenyl]-1-piperidin-1-ylethanone;ytterbium
CID 59114695

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 2108116) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is PMUKLPMXSHMQKK-DLEBXTHMSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-15(2)19-6-3-4-7-20(19)23-22-24(10-5-11-26-22)21(25)14-18-13-16-8-9-17(18)12-16/h3-4,6-7,15-18H,5,8-14H2,1-2H3/b23-22-/t16-,17+,18+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 370.56 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 2108116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).