4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine

C23H28N2O3S — CID 135546904

IUPAC4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N/C1=N\Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C23H28N2O3S/c1-15(2)19-8-10-20(11-9-19)22-17(5)23(25-29(22,26)27)24-14-18-6-12-21(13-7-18)28-16(3)4/h6-13,15-16H,14H2,1-5H3,(H,24,25)
InChIKeyPAGAHGOXNOHATI-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.86
Rot. Bonds6

About 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine

4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine (PubChem CID 135546904) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine.

Molecular Properties

Compound Name4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
PubChem CID135546904
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N/C1=N\Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C23H28N2O3S/c1-15(2)19-8-10-20(11-9-19)22-17(5)23(25-29(22,26)27)24-14-18-6-12-21(13-7-18)28-16(3)4/h6-13,15-16H,14H2,1-5H3,(H,24,25)
InChIKeyPAGAHGOXNOHATI-UHFFFAOYSA-N
XLogP4.86
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The IUPAC name of 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine (CID 135546904) is 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine.
What is the SMILES notation for 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The canonical SMILES for 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine is CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N/C1=N\Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The InChIKey is PAGAHGOXNOHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-15(2)19-8-10-20(11-9-19)22-17(5)23(25-29(22,26)27)24-14-18-6-12-21(13-7-18)28-16(3)4/h6-13,15-16H,14H2,1-5H3,(H,24,25).
What are the key properties of 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine has a molecular weight of 412.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine is sourced from PubChem (CID 135546904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).