N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

C18H16ClFN4O3S — CID 53136581

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESC=CCN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)c(Cl)c3)c(=O)c21
InChIInChI=1S/C18H16ClFN4O3S/c1-2-5-23-16(26)10-28-14-8-22-24(18(27)17(14)23)9-15(25)21-7-11-3-4-13(20)12(19)6-11/h2-4,6,8H,1,5,7,9-10H2,(H,21,25)
InChIKeyUFUFGZAVZWWZSY-UHFFFAOYSA-N
MW422.87 g/mol
LogP1.98
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (PubChem CID 53136581) has the molecular formula C18H16ClFN4O3S and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
PubChem CID53136581
Molecular FormulaC18H16ClFN4O3S
Molecular Weight422.87 g/mol
Exact Mass422.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESC=CCN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)c(Cl)c3)c(=O)c21
InChIInChI=1S/C18H16ClFN4O3S/c1-2-5-23-16(26)10-28-14-8-22-24(18(27)17(14)23)9-15(25)21-7-11-3-4-13(20)12(19)6-11/h2-4,6,8H,1,5,7,9-10H2,(H,21,25)
InChIKeyUFUFGZAVZWWZSY-UHFFFAOYSA-N
XLogP1.98
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide 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-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (CID 53136581) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is C=CCN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)c(Cl)c3)c(=O)c21.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The InChIKey is UFUFGZAVZWWZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S/c1-2-5-23-16(26)10-28-14-8-22-24(18(27)17(14)23)9-15(25)21-7-11-3-4-13(20)12(19)6-11/h2-4,6,8H,1,5,7,9-10H2,(H,21,25).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide has a molecular weight of 422.87 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is sourced from PubChem (CID 53136581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).