N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C19H14ClN3O6S — CID 126347058

IUPACN-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H14ClN3O6S/c1-10-2-4-12(20)8-13(10)21-17(25)9-22-18(26)16(30-19(22)27)7-11-3-5-15(24)14(6-11)23(28)29/h2-8,24H,9H2,1H3,(H,21,25)/b16-7+
InChIKeyBOCVGFOUNJWWIF-FRKPEAEDSA-N
MW447.86 g/mol
LogP3.94
Rot. Bonds5

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

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126347058) has the molecular formula C19H14ClN3O6S and a molecular weight of 447.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126347058
Molecular FormulaC19H14ClN3O6S
Molecular Weight447.86 g/mol
Exact Mass447.03
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H14ClN3O6S/c1-10-2-4-12(20)8-13(10)21-17(25)9-22-18(26)16(30-19(22)27)7-11-3-5-15(24)14(6-11)23(28)29/h2-8,24H,9H2,1H3,(H,21,25)/b16-7+
InChIKeyBOCVGFOUNJWWIF-FRKPEAEDSA-N
XLogP3.94
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-(2,5-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126364230
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280694
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260636
N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169663
2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126356304
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126185262
2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126215609
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226228
N-(4-chlorophenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632002
N-(4-chlorophenyl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 39378647
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126283077
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126347058) is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is BOCVGFOUNJWWIF-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H14ClN3O6S/c1-10-2-4-12(20)8-13(10)21-17(25)9-22-18(26)16(30-19(22)27)7-11-3-5-15(24)14(6-11)23(28)29/h2-8,24H,9H2,1H3,(H,21,25)/b16-7+.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 447.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126347058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).