3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C25H19ClFN3O4S — CID 3622444

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C25H19ClFN3O4S/c26-16-2-1-3-19(11-16)29-25-30(13-15-4-9-20-21(10-15)34-14-33-20)23(31)12-22(35-25)24(32)28-18-7-5-17(27)6-8-18/h1-11,22H,12-14H2,(H,28,32)/b29-25-
InChIKeyQMHYXUCWCITGNU-GNVQSUKOSA-N
MW511.96 g/mol
LogP5.37
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3622444) has the molecular formula C25H19ClFN3O4S and a molecular weight of 511.96 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3622444
Molecular FormulaC25H19ClFN3O4S
Molecular Weight511.96 g/mol
Exact Mass511.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C25H19ClFN3O4S/c26-16-2-1-3-19(11-16)29-25-30(13-15-4-9-20-21(10-15)34-14-33-20)23(31)12-22(35-25)24(32)28-18-7-5-17(27)6-8-18/h1-11,22H,12-14H2,(H,28,32)/b29-25-
InChIKeyQMHYXUCWCITGNU-GNVQSUKOSA-N
XLogP5.37
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3622448
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599
methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5078388
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1109756
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 5078387
4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98121511
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4059177
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 94850547
ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3574872

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3622444) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is QMHYXUCWCITGNU-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S/c26-16-2-1-3-19(11-16)29-25-30(13-15-4-9-20-21(10-15)34-14-33-20)23(31)12-22(35-25)24(32)28-18-7-5-17(27)6-8-18/h1-11,22H,12-14H2,(H,28,32)/b29-25-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 511.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3622444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).