1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone

C21H24N2O3S — CID 3971741

IUPAC1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-5-10-19(26-3)18(13-15)22-21-23(11-4-12-27-21)20(24)14-16-6-8-17(25-2)9-7-16/h5-10,13H,4,11-12,14H2,1-3H3/b22-21-
InChIKeyUSPNUPUMBVSSKQ-DQRAZIAOSA-N
MW384.50 g/mol
LogP4.21
Rot. Bonds5

About 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone

1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 3971741) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID3971741
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)cc1
InChIInChI=1S/C21H24N2O3S/c1-15-5-10-19(26-3)18(13-15)22-21-23(11-4-12-27-21)20(24)14-16-6-8-17(25-2)9-7-16/h5-10,13H,4,11-12,14H2,1-3H3/b22-21-
InChIKeyUSPNUPUMBVSSKQ-DQRAZIAOSA-N
XLogP4.21
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
CID 3350304
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3380810
2-(2-ethoxyphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
CID 7947760
2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione
CID 3275380
[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 8781045
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
CID 3688656
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 4276212
1-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)propan-2-one
CID 62159649
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
N-(2,4-dimethoxyphenyl)-3-methyl-1,3-thiazinan-2-imine
CID 1432088
1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8746600

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone (CID 3971741) is 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)cc1.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is USPNUPUMBVSSKQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-5-10-19(26-3)18(13-15)22-21-23(11-4-12-27-21)20(24)14-16-6-8-17(25-2)9-7-16/h5-10,13H,4,11-12,14H2,1-3H3/b22-21-.
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone?
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 384.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 3971741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).