N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide

C21H18ClN3O5S2 — CID 55340701

IUPACN-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H18ClN3O5S2/c1-13(31-15-5-3-2-4-6-15)19(26)23-9-10-24-20(27)18(32-21(24)28)12-14-7-8-16(22)17(11-14)25(29)30/h2-8,11-13H,9-10H2,1H3,(H,23,26)/b18-12-
InChIKeySTEHMJOQVQZDBN-PDGQHHTCSA-N
MW491.98 g/mol
LogP4.58
Rot. Bonds8

About N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide

N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide (PubChem CID 55340701) has the molecular formula C21H18ClN3O5S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
PubChem CID55340701
Molecular FormulaC21H18ClN3O5S2
Molecular Weight491.98 g/mol
Exact Mass491.04
IUPAC NameN-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H18ClN3O5S2/c1-13(31-15-5-3-2-4-6-15)19(26)23-9-10-24-20(27)18(32-21(24)28)12-14-7-8-16(22)17(11-14)25(29)30/h2-8,11-13H,9-10H2,1H3,(H,23,26)/b18-12-
InChIKeySTEHMJOQVQZDBN-PDGQHHTCSA-N
XLogP4.58
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
CID 17478362
N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylpropoxy)propanamide
CID 55687883
N-[2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 55340730
methyl (2R)-2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105544
(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126347854
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
N-[(2S)-1-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 24539156
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide
CID 27614804
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide
CID 16621641
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide (CID 55340701) is N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide is CC(Sc1ccccc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide?
The InChIKey is STEHMJOQVQZDBN-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H18ClN3O5S2/c1-13(31-15-5-3-2-4-6-15)19(26)23-9-10-24-20(27)18(32-21(24)28)12-14-7-8-16(22)17(11-14)25(29)30/h2-8,11-13H,9-10H2,1H3,(H,23,26)/b18-12-.
What are the key properties of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide?
N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide has a molecular weight of 491.98 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 55340701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).