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

C20H22N2O3S — CID 136800512

IUPAC5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine
SMILESCOc1ccc(C2=C(C)/C(=N/C[C@@H](C)c3ccccc3)NS2(=O)=O)cc1
InChIInChI=1S/C20H22N2O3S/c1-14(16-7-5-4-6-8-16)13-21-20-15(2)19(26(23,24)22-20)17-9-11-18(25-3)12-10-17/h4-12,14H,13H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyPVJDMKLDYAPPDW-CQSZACIVSA-N
MW370.47 g/mol
LogP3.56
Rot. Bonds5

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

5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine (PubChem CID 136800512) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine
PubChem CID136800512
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine
SMILESCOc1ccc(C2=C(C)/C(=N/C[C@@H](C)c3ccccc3)NS2(=O)=O)cc1
InChIInChI=1S/C20H22N2O3S/c1-14(16-7-5-4-6-8-16)13-21-20-15(2)19(26(23,24)22-20)17-9-11-18(25-3)12-10-17/h4-12,14H,13H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyPVJDMKLDYAPPDW-CQSZACIVSA-N
XLogP3.56
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(2-phenylpropyl)-1,2-thiazol-3-imine
CID 135809928
1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol
CID 136816464
5-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135809868
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135809960
N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137263088
2-[[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-ylidene]amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 135597530
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 93072293
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227676

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine (CID 136800512) is 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine is COc1ccc(C2=C(C)/C(=N/C[C@@H](C)c3ccccc3)NS2(=O)=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine?
The InChIKey is PVJDMKLDYAPPDW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14(16-7-5-4-6-8-16)13-21-20-15(2)19(26(23,24)22-20)17-9-11-18(25-3)12-10-17/h4-12,14H,13H2,1-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine?
5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine has a molecular weight of 370.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-N-[(2S)-2-phenylpropyl]-1,2-thiazol-3-imine is sourced from PubChem (CID 136800512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).