N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C22H21FN2O5S3 — CID 18880230

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C22H21FN2O5S3/c1-14-2-7-18(30-14)11-24(17-8-9-33(28,29)13-17)20(26)12-25-21(27)19(32-22(25)31)10-15-3-5-16(23)6-4-15/h2-7,10,17H,8-9,11-13H2,1H3/b19-10-
InChIKeyZXRPPNUXDKRGEI-GRSHGNNSSA-N
MW508.62 g/mol
LogP3.14
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 18880230) has the molecular formula C22H21FN2O5S3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID18880230
Molecular FormulaC22H21FN2O5S3
Molecular Weight508.62 g/mol
Exact Mass508.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C22H21FN2O5S3/c1-14-2-7-18(30-14)11-24(17-8-9-33(28,29)13-17)20(26)12-25-21(27)19(32-22(25)31)10-15-3-5-16(23)6-4-15/h2-7,10,17H,8-9,11-13H2,1H3/b19-10-
InChIKeyZXRPPNUXDKRGEI-GRSHGNNSSA-N
XLogP3.14
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4895072
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
CID 19244320
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40986783
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51664518
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4975149
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 40986142
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 46924286
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 45128805
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 18884195
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 50739559
N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 4975639
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbutanamide
CID 92949057

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 18880230) is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)C2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is ZXRPPNUXDKRGEI-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H21FN2O5S3/c1-14-2-7-18(30-14)11-24(17-8-9-33(28,29)13-17)20(26)12-25-21(27)19(32-22(25)31)10-15-3-5-16(23)6-4-15/h2-7,10,17H,8-9,11-13H2,1H3/b19-10-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 18880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).