4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C20H17Cl2N3O4S — CID 41244452

IUPAC4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N3O4S/c1-2-25-17(26)10-16(18(27)23-14-5-3-11(4-6-14)19(28)29)30-20(25)24-15-8-12(21)7-13(22)9-15/h3-9,16H,2,10H2,1H3,(H,23,27)(H,28,29)/b24-20-/t16-/m0/s1
InChIKeyFIXWZVSFEMXXCI-GFDWPABASA-N
MW466.35 g/mol
LogP4.67
Rot. Bonds5

About 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 41244452) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID41244452
Molecular FormulaC20H17Cl2N3O4S
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Name4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N3O4S/c1-2-25-17(26)10-16(18(27)23-14-5-3-11(4-6-14)19(28)29)30-20(25)24-15-8-12(21)7-13(22)9-15/h3-9,16H,2,10H2,1H3,(H,23,27)(H,28,29)/b24-20-/t16-/m0/s1
InChIKeyFIXWZVSFEMXXCI-GFDWPABASA-N
XLogP4.67
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41244933
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
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-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
N-(2-chlorophenyl)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3326916
(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1213047
4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40971447

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 41244452) is 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is FIXWZVSFEMXXCI-GFDWPABASA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-2-25-17(26)10-16(18(27)23-14-5-3-11(4-6-14)19(28)29)30-20(25)24-15-8-12(21)7-13(22)9-15/h3-9,16H,2,10H2,1H3,(H,23,27)(H,28,29)/b24-20-/t16-/m0/s1.
What are the key properties of 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 466.35 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 41244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).