methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate

C27H24FN3O4S — CID 40927200

IUPACmethyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C27H24FN3O4S/c1-35-26(34)19-9-13-22(14-10-19)29-25(33)23-17-24(32)31(16-15-18-7-11-20(28)12-8-18)27(36-23)30-21-5-3-2-4-6-21/h2-14,23H,15-17H2,1H3,(H,29,33)/b30-27-/t23-/m0/s1
InChIKeyDEZCRWLJGPAHQS-DQHMDIJASA-N
MW505.57 g/mol
LogP4.82
Rot. Bonds7

About methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 40927200) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID40927200
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Namemethyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C27H24FN3O4S/c1-35-26(34)19-9-13-22(14-10-19)29-25(33)23-17-24(32)31(16-15-18-7-11-20(28)12-8-18)27(36-23)30-21-5-3-2-4-6-21/h2-14,23H,15-17H2,1H3,(H,29,33)/b30-27-/t23-/m0/s1
InChIKeyDEZCRWLJGPAHQS-DQHMDIJASA-N
XLogP4.82
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3691279
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
(6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40851132
methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40849640
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
(6S)-N-(4-fluorophenyl)-3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 51410730
N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4255901
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3400044
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3282223
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 40927200) is methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1.
What is the InChIKey of methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is DEZCRWLJGPAHQS-DQHMDIJASA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-35-26(34)19-9-13-22(14-10-19)29-25(33)23-17-24(32)31(16-15-18-7-11-20(28)12-8-18)27(36-23)30-21-5-3-2-4-6-21/h2-14,23H,15-17H2,1H3,(H,29,33)/b30-27-/t23-/m0/s1.
What are the key properties of methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 505.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 40927200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).