ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate

C23H25N3O4S — CID 25304925

IUPACethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-30-22(29)17-10-12-18(13-11-17)25-23-26(20(27)15-19(31-23)21(24)28)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,24,28)/b25-23-/t19-/m1/s1
InChIKeyRRLYQZQSBSCDSD-APPAOHSRSA-N
MW439.54 g/mol
LogP3.30
Rot. Bonds8

About ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 25304925) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID25304925
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-30-22(29)17-10-12-18(13-11-17)25-23-26(20(27)15-19(31-23)21(24)28)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,24,28)/b25-23-/t19-/m1/s1
InChIKeyRRLYQZQSBSCDSD-APPAOHSRSA-N
XLogP3.30
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(6R)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 1131852
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
ethyl 4-[[3-methyl-4-oxo-6-(2-phenylethylcarbamoyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 2936328
2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 4185973
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
(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025934
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3478988
ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98062998
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate (CID 25304925) is ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is RRLYQZQSBSCDSD-APPAOHSRSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-30-22(29)17-10-12-18(13-11-17)25-23-26(20(27)15-19(31-23)21(24)28)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,24,28)/b25-23-/t19-/m1/s1.
What are the key properties of ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6R)-6-carbamoyl-4-oxo-3-(3-phenylpropyl)-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 25304925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).