(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C22H22FN3O5S2 — CID 55936728

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)C2=O)cc1
InChIInChI=1S/C22H22FN3O5S2/c1-14-7-9-16(10-8-14)13-18-21(28)26(22(29)32-18)12-11-24-20(27)15(2)25-33(30,31)19-6-4-3-5-17(19)23/h3-10,13,15,25H,11-12H2,1-2H3,(H,24,27)/b18-13+/t15-/m0/s1
InChIKeyKFCRIDJYTVPHKT-VUODPORTSA-N
MW491.57 g/mol
LogP2.65
Rot. Bonds8

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 55936728) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID55936728
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)C2=O)cc1
InChIInChI=1S/C22H22FN3O5S2/c1-14-7-9-16(10-8-14)13-18-21(28)26(22(29)32-18)12-11-24-20(27)15(2)25-33(30,31)19-6-4-3-5-17(19)23/h3-10,13,15,25H,11-12H2,1-2H3,(H,24,27)/b18-13+/t15-/m0/s1
InChIKeyKFCRIDJYTVPHKT-VUODPORTSA-N
XLogP2.65
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55561288
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 43008133
(3S)-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 7921247
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 55553771
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 2671427
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 3949583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 55936728) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)C2=O)cc1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is KFCRIDJYTVPHKT-VUODPORTSA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c1-14-7-9-16(10-8-14)13-18-21(28)26(22(29)32-18)12-11-24-20(27)15(2)25-33(30,31)19-6-4-3-5-17(19)23/h3-10,13,15,25H,11-12H2,1-2H3,(H,24,27)/b18-13+/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 491.57 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 55936728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).