3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one

C16H18N2O2S — CID 3742714

IUPAC3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2ccc[nH]2)c1
InChIInChI=1S/C16H18N2O2S/c1-20-13-5-2-4-12(10-13)11-18-15(19)7-9-21-16(18)14-6-3-8-17-14/h2-6,8,10,16-17H,7,9,11H2,1H3
InChIKeyFHWAKNZPKPMDQQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.19
Rot. Bonds4

About 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one

3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one (PubChem CID 3742714) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one
PubChem CID3742714
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one
SMILESCOc1cccc(CN2C(=O)CCSC2c2ccc[nH]2)c1
InChIInChI=1S/C16H18N2O2S/c1-20-13-5-2-4-12(10-13)11-18-15(19)7-9-21-16(18)14-6-3-8-17-14/h2-6,8,10,16-17H,7,9,11H2,1H3
InChIKeyFHWAKNZPKPMDQQ-UHFFFAOYSA-N
XLogP3.19
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]azetidin-2-one
CID 10924467
3-[(3,5-dimethoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazinan-4-one
CID 3585616
3-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidin-4-one
CID 23762836
(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 57242076
3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3729421
3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one
CID 3780401
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99966123
2-[(3-methoxyphenyl)methyl]-1H-pyrrole
CID 12872045
3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(1H-pyrrol-2-yl)-1,3-thiazolidin-4-one
CID 3679555

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one (CID 3742714) is 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one is COc1cccc(CN2C(=O)CCSC2c2ccc[nH]2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one?
The InChIKey is FHWAKNZPKPMDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-13-5-2-4-12(10-13)11-18-15(19)7-9-21-16(18)14-6-3-8-17-14/h2-6,8,10,16-17H,7,9,11H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one?
3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3742714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).