1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C22H24N2O3S — CID 3380810

IUPAC1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)c1
InChIInChI=1S/C22H24N2O3S/c1-16-8-10-20(27-3)19(14-16)23-22-24(12-5-13-28-22)21(25)11-9-17-6-4-7-18(15-17)26-2/h4,6-11,14-15H,5,12-13H2,1-3H3/b11-9?,23-22-
InChIKeyORJMOYDWOXDNFV-UEXDNJSUSA-N
MW396.51 g/mol
LogP4.68
Rot. Bonds5

About 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 3380810) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID3380810
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)c1
InChIInChI=1S/C22H24N2O3S/c1-16-8-10-20(27-3)19(14-16)23-22-24(12-5-13-28-22)21(25)11-9-17-6-4-7-18(15-17)26-2/h4,6-11,14-15H,5,12-13H2,1-3H3/b11-9?,23-22-
InChIKeyORJMOYDWOXDNFV-UEXDNJSUSA-N
XLogP4.68
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone
CID 3971741
[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 8781045
2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione
CID 3275380
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 7947716
1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 2649696
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 4276212
(E)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 46551428
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 3380810) is 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)c1.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ORJMOYDWOXDNFV-UEXDNJSUSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-8-10-20(27-3)19(14-16)23-22-24(12-5-13-28-22)21(25)11-9-17-6-4-7-18(15-17)26-2/h4,6-11,14-15H,5,12-13H2,1-3H3/b11-9?,23-22-.
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 396.51 g/mol, XLogP of 4.68, 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]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3380810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).