methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C20H18FN3O4S — CID 3139953

IUPACmethyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1
InChIInChI=1S/C20H18FN3O4S/c1-24-17(25)11-16(18(26)22-14-9-5-13(21)6-10-14)29-20(24)23-15-7-3-12(4-8-15)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,22,26)/b23-20-
InChIKeyJJZOINXDVDKCPP-ATJXCDBQSA-N
MW415.45 g/mol
LogP3.20
Rot. Bonds4

About methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3139953) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID3139953
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Namemethyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1
InChIInChI=1S/C20H18FN3O4S/c1-24-17(25)11-16(18(26)22-14-9-5-13(21)6-10-14)29-20(24)23-15-7-3-12(4-8-15)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,22,26)/b23-20-
InChIKeyJJZOINXDVDKCPP-ATJXCDBQSA-N
XLogP3.20
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4183775
methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40927200
(6S)-N-(4-fluorophenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114343
methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3691279
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 7318148
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114306
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3140021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3139953) is methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is JJZOINXDVDKCPP-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-24-17(25)11-16(18(26)22-14-9-5-13(21)6-10-14)29-20(24)23-15-7-3-12(4-8-15)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,22,26)/b23-20-.
What are the key properties of methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3139953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).