(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C23H20N4O6S — CID 23906810

IUPAC(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C23H20N4O6S/c1-12(2)33-17-9-7-14(8-10-17)20(28)18-19(15-5-4-6-16(11-15)27(31)32)26(22(30)21(18)29)23-25-24-13(3)34-23/h4-12,19,28H,1-3H3/b20-18-
InChIKeySGBGKKVQVKTXNR-ZZEZOPTASA-N
MW480.50 g/mol
LogP4.17
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 23906810) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID23906810
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C23H20N4O6S/c1-12(2)33-17-9-7-14(8-10-17)20(28)18-19(15-5-4-6-16(11-15)27(31)32)26(22(30)21(18)29)23-25-24-13(3)34-23/h4-12,19,28H,1-3H3/b20-18-
InChIKeySGBGKKVQVKTXNR-ZZEZOPTASA-N
XLogP4.17
TPSA135.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 23906810) is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is SGBGKKVQVKTXNR-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-12(2)33-17-9-7-14(8-10-17)20(28)18-19(15-5-4-6-16(11-15)27(31)32)26(22(30)21(18)29)23-25-24-13(3)34-23/h4-12,19,28H,1-3H3/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 480.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23906810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).