methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C26H21Cl2N3O4S — CID 4084312

IUPACmethyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C26H21Cl2N3O4S/c1-35-25(34)17-4-10-20(11-5-17)29-24(33)22-14-23(32)31(15-16-2-6-18(27)7-3-16)26(36-22)30-21-12-8-19(28)9-13-21/h2-13,22H,14-15H2,1H3,(H,29,33)/b30-26-
InChIKeyQKVLNGRNCQMPHL-BXVZCJGGSA-N
MW542.44 g/mol
LogP5.94
Rot. Bonds6

About methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 4084312) has the molecular formula C26H21Cl2N3O4S and a molecular weight of 542.44 g/mol. Its IUPAC name is methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID4084312
Molecular FormulaC26H21Cl2N3O4S
Molecular Weight542.44 g/mol
Exact Mass541.06
IUPAC Namemethyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(Cl)cc3)S2)cc1
InChIInChI=1S/C26H21Cl2N3O4S/c1-35-25(34)17-4-10-20(11-5-17)29-24(33)22-14-23(32)31(15-16-2-6-18(27)7-3-16)26(36-22)30-21-12-8-19(28)9-13-21/h2-13,22H,14-15H2,1H3,(H,29,33)/b30-26-
InChIKeyQKVLNGRNCQMPHL-BXVZCJGGSA-N
XLogP5.94
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40849640
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574868
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 4084312) is methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(Cl)cc3)S2)cc1.
What is the InChIKey of methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is QKVLNGRNCQMPHL-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4S/c1-35-25(34)17-4-10-20(11-5-17)29-24(33)22-14-23(32)31(15-16-2-6-18(27)7-3-16)26(36-22)30-21-12-8-19(28)9-13-21/h2-13,22H,14-15H2,1H3,(H,29,33)/b30-26-.
What are the key properties of methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 542.44 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4084312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).