3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

C19H23N5O3S — CID 142176046

IUPAC3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILES[H]N=S1(=O)CC=C(c2c(C)cc(N3CC(Cn4cc(C)nn4)OC3=O)cc2C)C1
InChIInChI=1S/C19H23N5O3S/c1-12-6-16(7-13(2)18(12)15-4-5-28(20,26)11-15)24-10-17(27-19(24)25)9-23-8-14(3)21-22-23/h4,6-8,17,20H,5,9-11H2,1-3H3
InChIKeyGUXPZTBTOHIJQL-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.67
Rot. Bonds4

About 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 142176046) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID142176046
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILES[H]N=S1(=O)CC=C(c2c(C)cc(N3CC(Cn4cc(C)nn4)OC3=O)cc2C)C1
InChIInChI=1S/C19H23N5O3S/c1-12-6-16(7-13(2)18(12)15-4-5-28(20,26)11-15)24-10-17(27-19(24)25)9-23-8-14(3)21-22-23/h4,6-8,17,20H,5,9-11H2,1-3H3
InChIKeyGUXPZTBTOHIJQL-UHFFFAOYSA-N
XLogP2.67
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 142176046) is 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is [H]N=S1(=O)CC=C(c2c(C)cc(N3CC(Cn4cc(C)nn4)OC3=O)cc2C)C1.
What is the InChIKey of 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is GUXPZTBTOHIJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12-6-16(7-13(2)18(12)15-4-5-28(20,26)11-15)24-10-17(27-19(24)25)9-23-8-14(3)21-22-23/h4,6-8,17,20H,5,9-11H2,1-3H3.
What are the key properties of 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 401.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-imino-1-oxo-2,5-dihydrothiophen-3-yl)-3,5-dimethylphenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 142176046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).