N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

C17H14ClFN4O3S — CID 53136452

IUPACN-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESO=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFN4O3S/c18-11-5-9(19)1-4-12(11)21-14(24)7-22-17(26)16-13(6-20-22)27-8-15(25)23(16)10-2-3-10/h1,4-6,10H,2-3,7-8H2,(H,21,24)
InChIKeyNXHVSYQQHGKAAW-UHFFFAOYSA-N
MW408.84 g/mol
LogP2.28
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (PubChem CID 53136452) has the molecular formula C17H14ClFN4O3S and a molecular weight of 408.84 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
PubChem CID53136452
Molecular FormulaC17H14ClFN4O3S
Molecular Weight408.84 g/mol
Exact Mass408.05
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESO=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFN4O3S/c18-11-5-9(19)1-4-12(11)21-14(24)7-22-17(26)16-13(6-20-22)27-8-15(25)23(16)10-2-3-10/h1,4-6,10H,2-3,7-8H2,(H,21,24)
InChIKeyNXHVSYQQHGKAAW-UHFFFAOYSA-N
XLogP2.28
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (CID 53136452) is N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is O=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The InChIKey is NXHVSYQQHGKAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3S/c18-11-5-9(19)1-4-12(11)21-14(24)7-22-17(26)16-13(6-20-22)27-8-15(25)23(16)10-2-3-10/h1,4-6,10H,2-3,7-8H2,(H,21,24).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide has a molecular weight of 408.84 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is sourced from PubChem (CID 53136452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).