N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

C23H22N4O7S — CID 2485364

IUPACN-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
InChIInChI=1S/C23H22N4O7S/c1-23(2,3)18(28)11-20-26(12-19(29)25-22(24)31)21(30)17(35-20)10-15-8-9-16(34-15)13-4-6-14(7-5-13)27(32)33/h4-11H,12H2,1-3H3,(H3,24,25,29,31)/b17-10-,20-11-
InChIKeyPDASVUOBQIGKGC-HOYZAGQZSA-N
MW498.52 g/mol
LogP1.50
Rot. Bonds6

About N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2485364) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID2485364
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC NameN-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
InChIInChI=1S/C23H22N4O7S/c1-23(2,3)18(28)11-20-26(12-19(29)25-22(24)31)21(30)17(35-20)10-15-8-9-16(34-15)13-4-6-14(7-5-13)27(32)33/h4-11H,12H2,1-3H3,(H3,24,25,29,31)/b17-10-,20-11-
InChIKeyPDASVUOBQIGKGC-HOYZAGQZSA-N
XLogP1.50
TPSA167.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 2485364) is N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is PDASVUOBQIGKGC-HOYZAGQZSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-23(2,3)18(28)11-20-26(12-19(29)25-22(24)31)21(30)17(35-20)10-15-8-9-16(34-15)13-4-6-14(7-5-13)27(32)33/h4-11H,12H2,1-3H3,(H3,24,25,29,31)/b17-10-,20-11-.
What are the key properties of N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?
N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 498.52 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2485364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).