2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

C19H17ClFN3O3S — CID 135467283

IUPAC2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CNC(=O)C2CC(=O)N/C(=N/c3ccc(F)c(Cl)c3)S2)cc1
InChIInChI=1S/C19H17ClFN3O3S/c1-27-13-5-2-11(3-6-13)10-22-18(26)16-9-17(25)24-19(28-16)23-12-4-7-15(21)14(20)8-12/h2-8,16H,9-10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyGAKVONKISBDRHJ-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.41
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135467283) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135467283
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CNC(=O)C2CC(=O)N/C(=N/c3ccc(F)c(Cl)c3)S2)cc1
InChIInChI=1S/C19H17ClFN3O3S/c1-27-13-5-2-11(3-6-13)10-22-18(26)16-9-17(25)24-19(28-16)23-12-4-7-15(21)14(20)8-12/h2-8,16H,9-10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyGAKVONKISBDRHJ-UHFFFAOYSA-N
XLogP3.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135467283) is 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CNC(=O)C2CC(=O)N/C(=N/c3ccc(F)c(Cl)c3)S2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is GAKVONKISBDRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c1-27-13-5-2-11(3-6-13)10-22-18(26)16-9-17(25)24-19(28-16)23-12-4-7-15(21)14(20)8-12/h2-8,16H,9-10H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 421.88 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)imino-N-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135467283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).