[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C15H13ClN2O3S2 — CID 9003631

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(CN1CCSC1=O)OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H13ClN2O3S2/c16-11-3-1-10(2-4-11)14-17-12(9-23-14)8-21-13(19)7-18-5-6-22-15(18)20/h1-4,9H,5-8H2
InChIKeyBOCGXSFERMXSLD-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.68
Rot. Bonds5

About [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003631) has the molecular formula C15H13ClN2O3S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003631
Molecular FormulaC15H13ClN2O3S2
Molecular Weight368.87 g/mol
Exact Mass368.01
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(CN1CCSC1=O)OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H13ClN2O3S2/c16-11-3-1-10(2-4-11)14-17-12(9-23-14)8-21-13(19)7-18-5-6-22-15(18)20/h1-4,9H,5-8H2
InChIKeyBOCGXSFERMXSLD-UHFFFAOYSA-N
XLogP3.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632199
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 8523886
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658014
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736570
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40746831
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(furan-2-carbonylamino)acetate
CID 7880026
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879492
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide
CID 146298756
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 46559526
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 42982442

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003631) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(CN1CCSC1=O)OCc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is BOCGXSFERMXSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S2/c16-11-3-1-10(2-4-11)14-17-12(9-23-14)8-21-13(19)7-18-5-6-22-15(18)20/h1-4,9H,5-8H2.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 368.87 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).