4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide

C18H18FN3O3S2 — CID 135989728

IUPAC4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
SMILESC[C@H](/N=C1\NC(=O)C(C)(c2ccc(S(N)(=O)=O)cc2)S1)c1ccccc1F
InChIInChI=1S/C18H18FN3O3S2/c1-11(14-5-3-4-6-15(14)19)21-17-22-16(23)18(2,26-17)12-7-9-13(10-8-12)27(20,24)25/h3-11H,1-2H3,(H2,20,24,25)(H,21,22,23)/t11-,18?/m0/s1
InChIKeyIKIMPWQADAHRHO-FAQQKDIKSA-N
MW407.49 g/mol
LogP2.67
Rot. Bonds4

About 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide

4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide (PubChem CID 135989728) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
PubChem CID135989728
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
SMILESC[C@H](/N=C1\NC(=O)C(C)(c2ccc(S(N)(=O)=O)cc2)S1)c1ccccc1F
InChIInChI=1S/C18H18FN3O3S2/c1-11(14-5-3-4-6-15(14)19)21-17-22-16(23)18(2,26-17)12-7-9-13(10-8-12)27(20,24)25/h3-11H,1-2H3,(H2,20,24,25)(H,21,22,23)/t11-,18?/m0/s1
InChIKeyIKIMPWQADAHRHO-FAQQKDIKSA-N
XLogP2.67
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-2-[1-(2-fluorophenyl)ethylimino]-5-methyl-1,3-thiazolidin-4-one
CID 135989721
(5R)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513272
5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane
CID 143467950
1-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
CID 135556845
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one
CID 135989240
(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
CID 135989664
(5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
CID 159151855
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazolidin-4-one
CID 135989483
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989898
4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
CID 136595688
2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136626656

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide (CID 135989728) is 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide is C[C@H](/N=C1\NC(=O)C(C)(c2ccc(S(N)(=O)=O)cc2)S1)c1ccccc1F.
What is the InChIKey of 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide?
The InChIKey is IKIMPWQADAHRHO-FAQQKDIKSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-11(14-5-3-4-6-15(14)19)21-17-22-16(23)18(2,26-17)12-7-9-13(10-8-12)27(20,24)25/h3-11H,1-2H3,(H2,20,24,25)(H,21,22,23)/t11-,18?/m0/s1.
What are the key properties of 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide?
4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide has a molecular weight of 407.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 135989728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).