ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C22H22ClN3O4S — CID 3141811

IUPACethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-3-30-21(29)15-6-10-17(11-7-15)25-22-26(13-14-4-8-16(23)9-5-14)19(27)12-18(31-22)20(28)24-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,28)/b25-22-
InChIKeyUQGRSVBLTFHMSF-LVWGJNHUSA-N
MW459.96 g/mol
LogP3.78
Rot. Bonds6

About ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3141811) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID3141811
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Nameethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-3-30-21(29)15-6-10-17(11-7-15)25-22-26(13-14-4-8-16(23)9-5-14)19(27)12-18(31-22)20(28)24-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,28)/b25-22-
InChIKeyUQGRSVBLTFHMSF-LVWGJNHUSA-N
XLogP3.78
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435804
methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4084312
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
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
ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98062998
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3141811) is ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is UQGRSVBLTFHMSF-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-3-30-21(29)15-6-10-17(11-7-15)25-22-26(13-14-4-8-16(23)9-5-14)19(27)12-18(31-22)20(28)24-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,28)/b25-22-.
What are the key properties of ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 459.96 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3141811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).