N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide

C14H9ClN4O4S — CID 25018214

IUPACN-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide
SMILESO=C1CC(=O)N(C(=S)N/N=C/c2coc3ccc(Cl)cc3c2=O)N1
InChIInChI=1S/C14H9ClN4O4S/c15-8-1-2-10-9(3-8)13(22)7(6-23-10)5-16-17-14(24)19-12(21)4-11(20)18-19/h1-3,5-6H,4H2,(H,17,24)(H,18,20)/b16-5+
InChIKeyYMUWMDVZLKOZFG-FZSIALSZSA-N
MW364.77 g/mol
LogP0.92
Rot. Bonds2

About N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide

N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide (PubChem CID 25018214) has the molecular formula C14H9ClN4O4S and a molecular weight of 364.77 g/mol. Its IUPAC name is N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide
PubChem CID25018214
Molecular FormulaC14H9ClN4O4S
Molecular Weight364.77 g/mol
Exact Mass364.00
IUPAC NameN-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide
SMILESO=C1CC(=O)N(C(=S)N/N=C/c2coc3ccc(Cl)cc3c2=O)N1
InChIInChI=1S/C14H9ClN4O4S/c15-8-1-2-10-9(3-8)13(22)7(6-23-10)5-16-17-14(24)19-12(21)4-11(20)18-19/h1-3,5-6H,4H2,(H,17,24)(H,18,20)/b16-5+
InChIKeyYMUWMDVZLKOZFG-FZSIALSZSA-N
XLogP0.92
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide?
The IUPAC name of N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide (CID 25018214) is N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide?
The canonical SMILES for N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide is O=C1CC(=O)N(C(=S)N/N=C/c2coc3ccc(Cl)cc3c2=O)N1.
What is the InChIKey of N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide?
The InChIKey is YMUWMDVZLKOZFG-FZSIALSZSA-N. The full InChI is InChI=1S/C14H9ClN4O4S/c15-8-1-2-10-9(3-8)13(22)7(6-23-10)5-16-17-14(24)19-12(21)4-11(20)18-19/h1-3,5-6H,4H2,(H,17,24)(H,18,20)/b16-5+.
What are the key properties of N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide?
N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide has a molecular weight of 364.77 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3,5-dioxopyrazolidine-1-carbothioamide is sourced from PubChem (CID 25018214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).