N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H15ClN4O5S — CID 126237774

IUPACN-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl
InChIInChI=1S/C22H15ClN4O5S/c23-17-8-1-2-9-18(17)24-20(28)13-26-21(29)19(33-22(26)30)12-15-7-4-10-25(15)14-5-3-6-16(11-14)27(31)32/h1-12H,13H2,(H,24,28)/b19-12+
InChIKeyKBQOPBQLGDIWKM-XDHOZWIPSA-N
MW482.91 g/mol
LogP4.71
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126237774) has the molecular formula C22H15ClN4O5S and a molecular weight of 482.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126237774
Molecular FormulaC22H15ClN4O5S
Molecular Weight482.91 g/mol
Exact Mass482.05
IUPAC NameN-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl
InChIInChI=1S/C22H15ClN4O5S/c23-17-8-1-2-9-18(17)24-20(28)13-26-21(29)19(33-22(26)30)12-15-7-4-10-25(15)14-5-3-6-16(11-14)27(31)32/h1-12H,13H2,(H,24,28)/b19-12+
InChIKeyKBQOPBQLGDIWKM-XDHOZWIPSA-N
XLogP4.71
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.71
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-(3-methylphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164376
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6511124
N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180495
N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3704742
N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249396
(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
2-[(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126020889
N-(2-chlorophenyl)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260250
(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791
2-[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126024367
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-nitrophenyl)acetamide
CID 18808544
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126237774) is N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is KBQOPBQLGDIWKM-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15ClN4O5S/c23-17-8-1-2-9-18(17)24-20(28)13-26-21(29)19(33-22(26)30)12-15-7-4-10-25(15)14-5-3-6-16(11-14)27(31)32/h1-12H,13H2,(H,24,28)/b19-12+.
What are the key properties of N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 482.91 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(5E)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126237774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).