N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C25H20Cl3N3O2S — CID 3503999

IUPACN-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C25H20Cl3N3O2S/c26-17-3-1-16(2-4-17)13-14-31-23(32)15-22(24(33)29-20-9-5-18(27)6-10-20)34-25(31)30-21-11-7-19(28)8-12-21/h1-12,22H,13-15H2,(H,29,33)/b30-25-
InChIKeyTWBQBJBJVCJTDC-JVCXMKTPSA-N
MW532.88 g/mol
LogP6.85
Rot. Bonds6

About N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3503999) has the molecular formula C25H20Cl3N3O2S and a molecular weight of 532.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3503999
Molecular FormulaC25H20Cl3N3O2S
Molecular Weight532.88 g/mol
Exact Mass531.03
IUPAC NameN-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C25H20Cl3N3O2S/c26-17-3-1-16(2-4-17)13-14-31-23(32)15-22(24(33)29-20-9-5-18(27)6-10-20)34-25(31)30-21-11-7-19(28)8-12-21/h1-12,22H,13-15H2,(H,29,33)/b30-25-
InChIKeyTWBQBJBJVCJTDC-JVCXMKTPSA-N
XLogP6.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3400044
3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4183045
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98094425
2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3269422
N-(4-bromophenyl)-2-(4-chlorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3635145
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574868
(6R)-3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201331

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3503999) is N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1.
What is the InChIKey of N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is TWBQBJBJVCJTDC-JVCXMKTPSA-N. The full InChI is InChI=1S/C25H20Cl3N3O2S/c26-17-3-1-16(2-4-17)13-14-31-23(32)15-22(24(33)29-20-9-5-18(27)6-10-20)34-25(31)30-21-11-7-19(28)8-12-21/h1-12,22H,13-15H2,(H,29,33)/b30-25-.
What are the key properties of N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 532.88 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).