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

C21H24N2O4S — CID 135546898

IUPAC5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine
SMILESCOc1ccc(C2=C(C)/C(=N/Cc3ccc(OC(C)C)cc3)NS2(=O)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)27-19-9-5-16(6-10-19)13-22-21-15(3)20(28(24,25)23-21)17-7-11-18(26-4)12-8-17/h5-12,14H,13H2,1-4H3,(H,22,23)
InChIKeyMIQYWOCPXXLZGA-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.75
Rot. Bonds6

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

5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine (PubChem CID 135546898) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine
PubChem CID135546898
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine
SMILESCOc1ccc(C2=C(C)/C(=N/Cc3ccc(OC(C)C)cc3)NS2(=O)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)27-19-9-5-16(6-10-19)13-22-21-15(3)20(28(24,25)23-21)17-7-11-18(26-4)12-8-17/h5-12,14H,13H2,1-4H3,(H,22,23)
InChIKeyMIQYWOCPXXLZGA-UHFFFAOYSA-N
XLogP3.75
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N'-pentyl-4-[5-[4-(N'-pentylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
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CID 90664664
N'-methyl-4-[5-[4-(N'-methylcarbamimidoyl)phenoxy]pentoxy]benzenecarboximidamide;dihydrochloride
CID 90665158

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine (CID 135546898) is 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine is COc1ccc(C2=C(C)/C(=N/Cc3ccc(OC(C)C)cc3)NS2(=O)=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine?
The InChIKey is MIQYWOCPXXLZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(2)27-19-9-5-16(6-10-19)13-22-21-15(3)20(28(24,25)23-21)17-7-11-18(26-4)12-8-17/h5-12,14H,13H2,1-4H3,(H,22,23).
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine?
5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine has a molecular weight of 400.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-thiazol-3-imine is sourced from PubChem (CID 135546898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).