N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C22H21FN2O3S2 — CID 19167002

IUPACN-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c1
InChIInChI=1S/C22H21FN2O3S2/c1-13(2)17-9-4-14(3)10-18(17)28-12-20(26)24-25-21(27)19(30-22(25)29)11-15-5-7-16(23)8-6-15/h4-11,13H,12H2,1-3H3,(H,24,26)/b19-11+
InChIKeyPSUAAOFBHSAQFV-YBFXNURJSA-N
MW444.55 g/mol
LogP4.57
Rot. Bonds6

About N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 19167002) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID19167002
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC NameN-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c1
InChIInChI=1S/C22H21FN2O3S2/c1-13(2)17-9-4-14(3)10-18(17)28-12-20(26)24-25-21(27)19(30-22(25)29)11-15-5-7-16(23)8-6-15/h4-11,13H,12H2,1-3H3,(H,24,26)/b19-11+
InChIKeyPSUAAOFBHSAQFV-YBFXNURJSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3388726
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712884
N-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 3703763
N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3390734
2-(2,4-dichlorophenoxy)-N-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19166995
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712891
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1358597
2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420924
2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6275414
2-chloro-4-methyl-N-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126150692
2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421347
2-chloro-4-methyl-N-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126168822

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 19167002) is N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)NN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c1.
What is the InChIKey of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is PSUAAOFBHSAQFV-YBFXNURJSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-13(2)17-9-4-14(3)10-18(17)28-12-20(26)24-25-21(27)19(30-22(25)29)11-15-5-7-16(23)8-6-15/h4-11,13H,12H2,1-3H3,(H,24,26)/b19-11+.
What are the key properties of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 444.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 19167002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).