ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C24H25Cl2N3O4S — CID 25304889

IUPACethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCCCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H25Cl2N3O4S/c1-3-5-10-29-21(30)14-20(34-24(29)28-19-12-16(25)11-17(26)13-19)22(31)27-18-8-6-15(7-9-18)23(32)33-4-2/h6-9,11-13,20H,3-5,10,14H2,1-2H3,(H,27,31)/b28-24-/t20-/m1/s1
InChIKeyZKPKHULUBMSMCO-UVVVPPGDSA-N
MW522.45 g/mol
LogP5.93
Rot. Bonds8

About ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 25304889) has the molecular formula C24H25Cl2N3O4S and a molecular weight of 522.45 g/mol. Its IUPAC name is ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID25304889
Molecular FormulaC24H25Cl2N3O4S
Molecular Weight522.45 g/mol
Exact Mass521.09
IUPAC Nameethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCCCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H25Cl2N3O4S/c1-3-5-10-29-21(30)14-20(34-24(29)28-19-12-16(25)11-17(26)13-19)22(31)27-18-8-6-15(7-9-18)23(32)33-4-2/h6-9,11-13,20H,3-5,10,14H2,1-2H3,(H,27,31)/b28-24-/t20-/m1/s1
InChIKeyZKPKHULUBMSMCO-UVVVPPGDSA-N
XLogP5.93
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3899376
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41244452
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4008348
(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41244933
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435804
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3574872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 25304889) is ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is ZKPKHULUBMSMCO-UVVVPPGDSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4S/c1-3-5-10-29-21(30)14-20(34-24(29)28-19-12-16(25)11-17(26)13-19)22(31)27-18-8-6-15(7-9-18)23(32)33-4-2/h6-9,11-13,20H,3-5,10,14H2,1-2H3,(H,27,31)/b28-24-/t20-/m1/s1.
What are the key properties of ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 522.45 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 25304889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).