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

C24H25ClF3N3O3S — CID 3676028

IUPAC3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H25ClF3N3O3S/c1-3-5-12-31-21(32)14-20(22(33)29-15-6-9-17(10-7-15)34-4-2)35-23(31)30-16-8-11-19(25)18(13-16)24(26,27)28/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,29,33)/b30-23-
InChIKeyYPNOGBDVFPNWKW-WMMMYUQOSA-N
MW528.00 g/mol
LogP6.52
Rot. Bonds8

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

3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3676028) has the molecular formula C24H25ClF3N3O3S and a molecular weight of 528.00 g/mol. Its IUPAC name is 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3676028
Molecular FormulaC24H25ClF3N3O3S
Molecular Weight528.00 g/mol
Exact Mass527.13
IUPAC Name3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H25ClF3N3O3S/c1-3-5-12-31-21(32)14-20(22(33)29-15-6-9-17(10-7-15)34-4-2)35-23(31)30-16-8-11-19(25)18(13-16)24(26,27)28/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,29,33)/b30-23-
InChIKeyYPNOGBDVFPNWKW-WMMMYUQOSA-N
XLogP6.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 56.52
H-Bond Donors ≤ 51
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 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3676028) is 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCCN1C(=O)CC(C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is YPNOGBDVFPNWKW-WMMMYUQOSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3S/c1-3-5-12-31-21(32)14-20(22(33)29-15-6-9-17(10-7-15)34-4-2)35-23(31)30-16-8-11-19(25)18(13-16)24(26,27)28/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,29,33)/b30-23-.
What are the key properties of 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 528.00 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3676028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).