N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide

C17H22N2O4S — CID 50790851

IUPACN-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-5-12(3)18-15(20)10-19-17(21)13(4)16(24(19,22)23)14-8-6-11(2)7-9-14/h6-9,12H,5,10H2,1-4H3,(H,18,20)
InChIKeyLYVDFAVDJNJYRO-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.81
Rot. Bonds5

About N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide

N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (PubChem CID 50790851) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
PubChem CID50790851
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-5-12(3)18-15(20)10-19-17(21)13(4)16(24(19,22)23)14-8-6-11(2)7-9-14/h6-9,12H,5,10H2,1-4H3,(H,18,20)
InChIKeyLYVDFAVDJNJYRO-UHFFFAOYSA-N
XLogP1.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (CID 50790851) is N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is CCC(C)NC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The InChIKey is LYVDFAVDJNJYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-12(3)18-15(20)10-19-17(21)13(4)16(24(19,22)23)14-8-6-11(2)7-9-14/h6-9,12H,5,10H2,1-4H3,(H,18,20).
What are the key properties of N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide has a molecular weight of 350.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is sourced from PubChem (CID 50790851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).