N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

C22H14ClN3O5S2 — CID 6136486

IUPACN-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S
InChIInChI=1S/C22H14ClN3O5S2/c23-17-11-14(26(29)30)6-8-16(17)18-9-7-15(31-18)12-19-21(28)25(22(32)33-19)24-20(27)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,24,27)/b19-12+
InChIKeyQQYOHAFULKIACI-XDHOZWIPSA-N
MW499.96 g/mol
LogP4.98
Rot. Bonds6

About N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 6136486) has the molecular formula C22H14ClN3O5S2 and a molecular weight of 499.96 g/mol. Its IUPAC name is N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
PubChem CID6136486
Molecular FormulaC22H14ClN3O5S2
Molecular Weight499.96 g/mol
Exact Mass499.01
IUPAC NameN-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S
InChIInChI=1S/C22H14ClN3O5S2/c23-17-11-14(26(29)30)6-8-16(17)18-9-7-15(31-18)12-19-21(28)25(22(32)33-19)24-20(27)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,24,27)/b19-12+
InChIKeyQQYOHAFULKIACI-XDHOZWIPSA-N
XLogP4.98
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.98
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4514660
2-[5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4502697
N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136431
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920551
(2R)-2-[(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 51984264
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136473
N-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3554136
N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126147898
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5290176
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
N-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide
CID 4710241

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 6136486) is N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S.
What is the InChIKey of N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The InChIKey is QQYOHAFULKIACI-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H14ClN3O5S2/c23-17-11-14(26(29)30)6-8-16(17)18-9-7-15(31-18)12-19-21(28)25(22(32)33-19)24-20(27)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,24,27)/b19-12+.
What are the key properties of N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 499.96 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 6136486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).