(6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C23H26FN3O4S — CID 1044944

IUPAC(6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C23H26FN3O4S/c1-3-30-18-10-5-15(13-19(18)31-4-2)11-12-27-21(28)14-20(22(25)29)32-23(27)26-17-8-6-16(24)7-9-17/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H2,25,29)/b26-23-/t20-/m0/s1
InChIKeyYWAQKOBSDCURTP-UOODYVSWSA-N
MW459.54 g/mol
LogP3.67
Rot. Bonds9

About (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1044944) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID1044944
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C23H26FN3O4S/c1-3-30-18-10-5-15(13-19(18)31-4-2)11-12-27-21(28)14-20(22(25)29)32-23(27)26-17-8-6-16(24)7-9-17/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H2,25,29)/b26-23-/t20-/m0/s1
InChIKeyYWAQKOBSDCURTP-UOODYVSWSA-N
XLogP3.67
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98102215
2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3269422
2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 4544454
methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3691279
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638157
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 98084421
(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 98084422
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 6550170
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201331
(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025934
methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3506066

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 1044944) is (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC.
What is the InChIKey of (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is YWAQKOBSDCURTP-UOODYVSWSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-3-30-18-10-5-15(13-19(18)31-4-2)11-12-27-21(28)14-20(22(25)29)32-23(27)26-17-8-6-16(24)7-9-17/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H2,25,29)/b26-23-/t20-/m0/s1.
What are the key properties of (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1044944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).