N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

C22H18FN3O3S2 — CID 1328026

IUPACN-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
SMILESCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S
InChIInChI=1S/C22H18FN3O3S2/c1-2-11-25-21(29)19(31-22(25)30)18-15-5-3-4-6-16(15)26(20(18)28)12-17(27)24-14-9-7-13(23)8-10-14/h3-10H,2,11-12H2,1H3,(H,24,27)
InChIKeyBYAIEYUVGMTCJC-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.79
Rot. Bonds5

About N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide (PubChem CID 1328026) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
PubChem CID1328026
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC NameN-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
SMILESCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S
InChIInChI=1S/C22H18FN3O3S2/c1-2-11-25-21(29)19(31-22(25)30)18-15-5-3-4-6-16(15)26(20(18)28)12-17(27)24-14-9-7-13(23)8-10-14/h3-10H,2,11-12H2,1H3,(H,24,27)
InChIKeyBYAIEYUVGMTCJC-UHFFFAOYSA-N
XLogP3.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.79
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-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3835633
3-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3751886
N-(3,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3803003
acetic acid;11-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 75086704
N-(2-fluorophenyl)-2-[(3E)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 2060683
N-(4-chlorophenyl)-2-[3-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3414282
2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1390004
N-(4-fluorophenyl)-2-[2-oxo-3-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3704438
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
CID 3725800
2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3805052
ethyl 2-[(5E)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 87373729
ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 3698270

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide (CID 1328026) is N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is CCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
The InChIKey is BYAIEYUVGMTCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c1-2-11-25-21(29)19(31-22(25)30)18-15-5-3-4-6-16(15)26(20(18)28)12-17(27)24-14-9-7-13(23)8-10-14/h3-10H,2,11-12H2,1H3,(H,24,27).
What are the key properties of N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide?
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide is sourced from PubChem (CID 1328026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).