N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C19H15ClF3N3O3S — CID 135399248

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2/NC(=O)CC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)cc1
InChIInChI=1S/C19H15ClF3N3O3S/c1-29-12-5-3-11(4-6-12)24-18-26-16(27)9-15(30-18)17(28)25-14-8-10(19(21,22)23)2-7-13(14)20/h2-8,15H,9H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyIOVLOVOUHBQDNF-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.62
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135399248) has the molecular formula C19H15ClF3N3O3S and a molecular weight of 457.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135399248
Molecular FormulaC19H15ClF3N3O3S
Molecular Weight457.86 g/mol
Exact Mass457.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2/NC(=O)CC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)cc1
InChIInChI=1S/C19H15ClF3N3O3S/c1-29-12-5-3-11(4-6-12)24-18-26-16(27)9-15(30-18)17(28)25-14-8-10(19(21,22)23)2-7-13(14)20/h2-8,15H,9H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyIOVLOVOUHBQDNF-UHFFFAOYSA-N
XLogP4.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.62
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 N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 135399248) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2/NC(=O)CC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is IOVLOVOUHBQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3S/c1-29-12-5-3-11(4-6-12)24-18-26-16(27)9-15(30-18)17(28)25-14-8-10(19(21,22)23)2-7-13(14)20/h2-8,15H,9H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 457.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135399248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).