N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide

C19H15Cl2N3O3S — CID 136614126

IUPACN-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide
SMILESCc1cc(Cl)ccc1C(C(N)=O)C1S/C(=N\C(=O)c2ccccc2Cl)NC1=O
InChIInChI=1S/C19H15Cl2N3O3S/c1-9-8-10(20)6-7-11(9)14(16(22)25)15-18(27)24-19(28-15)23-17(26)12-4-2-3-5-13(12)21/h2-8,14-15H,1H3,(H2,22,25)(H,23,24,26,27)
InChIKeyCWAAKOMBGRCCJK-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.30
Rot. Bonds4

About N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide

N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide (PubChem CID 136614126) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide
PubChem CID136614126
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC NameN-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide
SMILESCc1cc(Cl)ccc1C(C(N)=O)C1S/C(=N\C(=O)c2ccccc2Cl)NC1=O
InChIInChI=1S/C19H15Cl2N3O3S/c1-9-8-10(20)6-7-11(9)14(16(22)25)15-18(27)24-19(28-15)23-17(26)12-4-2-3-5-13(12)21/h2-8,14-15H,1H3,(H2,22,25)(H,23,24,26,27)
InChIKeyCWAAKOMBGRCCJK-UHFFFAOYSA-N
XLogP3.30
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 135714581
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
N-(3-chloro-4-methylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135775034
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 110778816
(1E)-1-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]guanidine
CID 138376648
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
(3Z)-1-(4-chlorophenyl)-3-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]urea
CID 135795638
(5R)-2-(2-fluorophenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135566336
N-(2-chlorophenyl)-2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692022
2-chloro-N-[4-(2-chlorobenzoyl)iminocyclohexa-2,5-dien-1-ylidene]benzamide
CID 5254446
2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
CID 137259538

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide?
The IUPAC name of N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide (CID 136614126) is N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide.
What is the SMILES notation for N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide?
The canonical SMILES for N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide is Cc1cc(Cl)ccc1C(C(N)=O)C1S/C(=N\C(=O)c2ccccc2Cl)NC1=O.
What is the InChIKey of N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide?
The InChIKey is CWAAKOMBGRCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c1-9-8-10(20)6-7-11(9)14(16(22)25)15-18(27)24-19(28-15)23-17(26)12-4-2-3-5-13(12)21/h2-8,14-15H,1H3,(H2,22,25)(H,23,24,26,27).
What are the key properties of N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide?
N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide has a molecular weight of 436.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-1-(4-chloro-2-methylphenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-chlorobenzamide is sourced from PubChem (CID 136614126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).