[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H24N2O4S — CID 8781080

IUPAC[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCC[C@@H]1CS/C(=N\c2ccccc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24N2O4S/c1-5-16-13-28-21(22-15-9-7-6-8-10-15)23(16)20(24)14-11-17(25-2)19(27-4)18(12-14)26-3/h6-12,16H,5,13H2,1-4H3/b22-21-/t16-/m1/s1
InChIKeyQRHKPOXGKRBRRP-YIYXVTKBSA-N
MW400.50 g/mol
LogP4.37
Rot. Bonds6

About [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 8781080) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID8781080
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCC[C@@H]1CS/C(=N\c2ccccc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24N2O4S/c1-5-16-13-28-21(22-15-9-7-6-8-10-15)23(16)20(24)14-11-17(25-2)19(27-4)18(12-14)26-3/h6-12,16H,5,13H2,1-4H3/b22-21-/t16-/m1/s1
InChIKeyQRHKPOXGKRBRRP-YIYXVTKBSA-N
XLogP4.37
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7915910
[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 2561505
1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methoxyphenoxy)ethanone
CID 8780941
3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one
CID 2122426
2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile
CID 8780943
4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 8780937
1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methylphenoxy)ethanone
CID 7915971
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 142936854
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114765
[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114767
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 8781080) is [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone is CC[C@@H]1CS/C(=N\c2ccccc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QRHKPOXGKRBRRP-YIYXVTKBSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-16-13-28-21(22-15-9-7-6-8-10-15)23(16)20(24)14-11-17(25-2)19(27-4)18(12-14)26-3/h6-12,16H,5,13H2,1-4H3/b22-21-/t16-/m1/s1.
What are the key properties of [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 400.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 8781080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).