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

C24H18BrCl2N3O2S — CID 4260129

IUPACN-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C24H18BrCl2N3O2S/c25-16-3-1-5-19(11-16)28-23(32)21-13-22(31)30(14-15-7-9-17(26)10-8-15)24(33-21)29-20-6-2-4-18(27)12-20/h1-12,21H,13-14H2,(H,28,32)/b29-24-
InChIKeyPIGMXKQXRBITQX-OLFWJLLRSA-N
MW563.30 g/mol
LogP6.92
Rot. Bonds5

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

N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4260129) has the molecular formula C24H18BrCl2N3O2S and a molecular weight of 563.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4260129
Molecular FormulaC24H18BrCl2N3O2S
Molecular Weight563.30 g/mol
Exact Mass560.97
IUPAC NameN-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2cccc(Cl)c2)S1
InChIInChI=1S/C24H18BrCl2N3O2S/c25-16-3-1-5-19(11-16)28-23(32)21-13-22(31)30(14-15-7-9-17(26)10-8-15)24(33-21)29-20-6-2-4-18(27)12-20/h1-12,21H,13-14H2,(H,28,32)/b29-24-
InChIKeyPIGMXKQXRBITQX-OLFWJLLRSA-N
XLogP6.92
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.30
LogP ≤ 56.92
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

3-benzyl-N-(4-chlorophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5085797
2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4276489
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3622448
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574868
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1109756
N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4548001
4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 5189198
2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141815

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 4260129) is N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1cccc(Br)c1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2cccc(Cl)c2)S1.
What is the InChIKey of N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is PIGMXKQXRBITQX-OLFWJLLRSA-N. The full InChI is InChI=1S/C24H18BrCl2N3O2S/c25-16-3-1-5-19(11-16)28-23(32)21-13-22(31)30(14-15-7-9-17(26)10-8-15)24(33-21)29-20-6-2-4-18(27)12-20/h1-12,21H,13-14H2,(H,28,32)/b29-24-.
What are the key properties of N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?
N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 563.30 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4260129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).