1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one

C20H21N5O3S — CID 118054278

IUPAC1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one
SMILESCOc1ccccc1-c1csc(COc2c(C)cccc2N2NNN(C)C2=O)n1
InChIInChI=1S/C20H21N5O3S/c1-13-7-6-9-16(25-20(26)24(2)22-23-25)19(13)28-11-18-21-15(12-29-18)14-8-4-5-10-17(14)27-3/h4-10,12,22-23H,11H2,1-3H3
InChIKeyHYFSPVQWUCSKBL-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one

1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one (PubChem CID 118054278) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one.

Molecular Properties

Compound Name1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one
PubChem CID118054278
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one
SMILESCOc1ccccc1-c1csc(COc2c(C)cccc2N2NNN(C)C2=O)n1
InChIInChI=1S/C20H21N5O3S/c1-13-7-6-9-16(25-20(26)24(2)22-23-25)19(13)28-11-18-21-15(12-29-18)14-8-4-5-10-17(14)27-3/h4-10,12,22-23H,11H2,1-3H3
InChIKeyHYFSPVQWUCSKBL-UHFFFAOYSA-N
XLogP3.50
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one?
The IUPAC name of 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one (CID 118054278) is 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one.
What is the SMILES notation for 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one?
The canonical SMILES for 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one is COc1ccccc1-c1csc(COc2c(C)cccc2N2NNN(C)C2=O)n1.
What is the InChIKey of 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one?
The InChIKey is HYFSPVQWUCSKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-7-6-9-16(25-20(26)24(2)22-23-25)19(13)28-11-18-21-15(12-29-18)14-8-4-5-10-17(14)27-3/h4-10,12,22-23H,11H2,1-3H3.
What are the key properties of 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one?
1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one has a molecular weight of 411.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one is sourced from PubChem (CID 118054278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).