1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C18H20N4O2S — CID 135512163

IUPAC1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccccc1/N=C1/NN=C(c2[nH]c(C)c(C(C)=O)c2C)CS1
InChIInChI=1S/C18H20N4O2S/c1-10-16(12(3)23)11(2)19-17(10)14-9-25-18(22-21-14)20-13-7-5-6-8-15(13)24-4/h5-8,19H,9H2,1-4H3,(H,20,22)
InChIKeyYTVWVZYZFOWYNW-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.57
Rot. Bonds4

About 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 135512163) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID135512163
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccccc1/N=C1/NN=C(c2[nH]c(C)c(C(C)=O)c2C)CS1
InChIInChI=1S/C18H20N4O2S/c1-10-16(12(3)23)11(2)19-17(10)14-9-25-18(22-21-14)20-13-7-5-6-8-15(13)24-4/h5-8,19H,9H2,1-4H3,(H,20,22)
InChIKeyYTVWVZYZFOWYNW-UHFFFAOYSA-N
XLogP3.57
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 135512163) is 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is COc1ccccc1/N=C1/NN=C(c2[nH]c(C)c(C(C)=O)c2C)CS1.
What is the InChIKey of 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is YTVWVZYZFOWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10-16(12(3)23)11(2)19-17(10)14-9-25-18(22-21-14)20-13-7-5-6-8-15(13)24-4/h5-8,19H,9H2,1-4H3,(H,20,22).
What are the key properties of 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 135512163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).