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

C27H25N3O4S — CID 1039370

IUPACethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C27H25N3O4S/c1-2-34-26(33)20-13-15-22(16-14-20)28-25(32)23-17-24(31)30(18-19-9-5-3-6-10-19)27(35-23)29-21-11-7-4-8-12-21/h3-16,23H,2,17-18H2,1H3,(H,28,32)/b29-27-/t23-/m0/s1
InChIKeyOYNKIOHSCFSAEM-GDHFJQHYSA-N
MW487.58 g/mol
LogP5.02
Rot. Bonds7

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

ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 1039370) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID1039370
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Nameethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C27H25N3O4S/c1-2-34-26(33)20-13-15-22(16-14-20)28-25(32)23-17-24(31)30(18-19-9-5-3-6-10-19)27(35-23)29-21-11-7-4-8-12-21/h3-16,23H,2,17-18H2,1H3,(H,28,32)/b29-27-/t23-/m0/s1
InChIKeyOYNKIOHSCFSAEM-GDHFJQHYSA-N
XLogP5.02
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98062998
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40849640
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5019937
ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3574872
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5142716

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 1039370) is ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1.
What is the InChIKey of ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is OYNKIOHSCFSAEM-GDHFJQHYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-2-34-26(33)20-13-15-22(16-14-20)28-25(32)23-17-24(31)30(18-19-9-5-3-6-10-19)27(35-23)29-21-11-7-4-8-12-21/h3-16,23H,2,17-18H2,1H3,(H,28,32)/b29-27-/t23-/m0/s1.
What are the key properties of ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 487.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 1039370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).