5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine

C20H21ClN2O2S — CID 135809932

IUPAC5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N/C1=N\C(C)CCc1ccccc1
InChIInChI=1S/C20H21ClN2O2S/c1-14(8-9-16-6-4-3-5-7-16)22-20-15(2)19(26(24,25)23-20)17-10-12-18(21)13-11-17/h3-7,10-14H,8-9H2,1-2H3,(H,22,23)
InChIKeyQSYKOOLCXRXIKN-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.42
Rot. Bonds5

About 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine

5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine (PubChem CID 135809932) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine
PubChem CID135809932
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(Cl)cc2)S(=O)(=O)N/C1=N\C(C)CCc1ccccc1
InChIInChI=1S/C20H21ClN2O2S/c1-14(8-9-16-6-4-3-5-7-16)22-20-15(2)19(26(24,25)23-20)17-10-12-18(21)13-11-17/h3-7,10-14H,8-9H2,1-2H3,(H,22,23)
InChIKeyQSYKOOLCXRXIKN-UHFFFAOYSA-N
XLogP4.42
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
N-[(2-methoxyphenyl)methyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
CID 135809829
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
5-(4-fluorophenyl)-N-(furan-2-ylmethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135735953
3-azidobutylbenzene
CID 11805255
1-chloro-4-[(3S)-3-phenylbutyl]benzene
CID 174392124
N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
N-(4-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
1,3-dimethyl-N-(4-phenylbutan-2-yl)imidazolidin-2-imine
CID 11149262
6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
CID 135611278
4-[4-(4-chlorophenyl)phenyl]butan-2-amine
CID 82541976

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine (CID 135809932) is 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine is CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N/C1=N\C(C)CCc1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine?
The InChIKey is QSYKOOLCXRXIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-14(8-9-16-6-4-3-5-7-16)22-20-15(2)19(26(24,25)23-20)17-10-12-18(21)13-11-17/h3-7,10-14H,8-9H2,1-2H3,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine?
5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine has a molecular weight of 388.92 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(4-phenylbutan-2-yl)-1,2-thiazol-3-imine is sourced from PubChem (CID 135809932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).