2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C21H21ClN4O3S — CID 135473171

IUPAC2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CC1S/C(=N\c2cccc(Cl)c2)NC1=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H21ClN4O3S/c22-14-2-1-3-16(12-14)24-21-25-20(28)18(30-21)13-19(27)23-15-4-6-17(7-5-15)26-8-10-29-11-9-26/h1-7,12,18H,8-11,13H2,(H,23,27)(H,24,25,28)
InChIKeyYXJNKRLEXNMVFY-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 135473171) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID135473171
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CC1S/C(=N\c2cccc(Cl)c2)NC1=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H21ClN4O3S/c22-14-2-1-3-16(12-14)24-21-25-20(28)18(30-21)13-19(27)23-15-4-6-17(7-5-15)26-8-10-29-11-9-26/h1-7,12,18H,8-11,13H2,(H,23,27)(H,24,25,28)
InChIKeyYXJNKRLEXNMVFY-UHFFFAOYSA-N
XLogP3.42
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(3-chlorophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139557
2-[1-(3-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenyl-isothiourea
CID 2833597
2-[1-(4-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-1,3-diphenyl-isothiourea
CID 3101611
N-(4-chlorophenyl)-2-[(2Z)-3-(2-hydroxypropyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3237198
N-(4-chlorophenyl)-2-[(2Z)-3-(3-hydroxypropyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3243139
N-(2,4-difluorophenyl)-2-[2-(2-fluorophenyl)imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4518152
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-[(6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 6463168
N-(4-chlorophenyl)-2-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-yl)acetamide
CID 16303723
N-(2-chlorophenyl)-2-[2-(morpholin-4-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetamide
CID 16304239
N-[3-chloro-4-(4-morpholinyl)phenyl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide
CID 2193358
2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(4-morpholinyl)phenyl]acetamide
CID 2939340
2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 3147898

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 135473171) is 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CC1S/C(=N\c2cccc(Cl)c2)NC1=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is YXJNKRLEXNMVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-14-2-1-3-16(12-14)24-21-25-20(28)18(30-21)13-19(27)23-15-4-6-17(7-5-15)26-8-10-29-11-9-26/h1-7,12,18H,8-11,13H2,(H,23,27)(H,24,25,28).
What are the key properties of 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 444.94 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 135473171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).