2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one

C18H23ClN2OS — CID 59485212

IUPAC2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
SMILESCCN(C1=NC(=O)C2CCCCCCC2S1)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2OS/c1-2-21(14-11-9-13(19)10-12-14)18-20-17(22)15-7-5-3-4-6-8-16(15)23-18/h9-12,15-16H,2-8H2,1H3
InChIKeyVLUUROQIYFPXAQ-UHFFFAOYSA-N
MW350.92 g/mol
LogP5.13
Rot. Bonds2

About 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one

2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one (PubChem CID 59485212) has the molecular formula C18H23ClN2OS and a molecular weight of 350.92 g/mol. Its IUPAC name is 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one.

Molecular Properties

Compound Name2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
PubChem CID59485212
Molecular FormulaC18H23ClN2OS
Molecular Weight350.92 g/mol
Exact Mass350.12
IUPAC Name2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
SMILESCCN(C1=NC(=O)C2CCCCCCC2S1)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2OS/c1-2-21(14-11-9-13(19)10-12-14)18-20-17(22)15-7-5-3-4-6-8-16(15)23-18/h9-12,15-16H,2-8H2,1H3
InChIKeyVLUUROQIYFPXAQ-UHFFFAOYSA-N
XLogP5.13
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one
CID 59485292
3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid
CID 59485320
3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one
CID 59485226
2-[methyl(propan-2-yl)amino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
CID 59485137
N-(4-chlorophenyl)-N-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 620033
3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110569859
(3aR,6aS)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2141010
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6592100
2-(4-chlorophenyl)-N-cyclohexyl-2-(diethylamino)acetamide
CID 3668552
N-(4-chlorophenyl)-N-cyclohexylformamide
CID 87623148
4-amino-5-N-(4-chlorophenyl)-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 1156238
(3aR,7aS)-2-[(4-chloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624001

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
The IUPAC name of 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one (CID 59485212) is 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one.
What is the SMILES notation for 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
The canonical SMILES for 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one is CCN(C1=NC(=O)C2CCCCCCC2S1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
The InChIKey is VLUUROQIYFPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2OS/c1-2-21(14-11-9-13(19)10-12-14)18-20-17(22)15-7-5-3-4-6-8-16(15)23-18/h9-12,15-16H,2-8H2,1H3.
What are the key properties of 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one has a molecular weight of 350.92 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one is sourced from PubChem (CID 59485212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).