[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate

C18H18N4O4S2 — CID 21368987

IUPAC[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
SMILESCCN1C(=O)C(CC(=O)Nc2ccccc2OC(C)=O)S/C1=N/c1nccs1
InChIInChI=1S/C18H18N4O4S2/c1-3-22-16(25)14(28-18(22)21-17-19-8-9-27-17)10-15(24)20-12-6-4-5-7-13(12)26-11(2)23/h4-9,14H,3,10H2,1-2H3,(H,20,24)/b21-18+
InChIKeyHVDTWHKGNIXLOV-DYTRJAOYSA-N
MW418.50 g/mol
LogP3.05
Rot. Bonds6

About [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate

[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate (PubChem CID 21368987) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
PubChem CID21368987
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
SMILESCCN1C(=O)C(CC(=O)Nc2ccccc2OC(C)=O)S/C1=N/c1nccs1
InChIInChI=1S/C18H18N4O4S2/c1-3-22-16(25)14(28-18(22)21-17-19-8-9-27-17)10-15(24)20-12-6-4-5-7-13(12)26-11(2)23/h4-9,14H,3,10H2,1-2H3,(H,20,24)/b21-18+
InChIKeyHVDTWHKGNIXLOV-DYTRJAOYSA-N
XLogP3.05
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate
CID 21368536
2-[(2Z)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 6253119
[2-[[2-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 21368695
N-(3,5-dimethylphenyl)-2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 21368980
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 7318576
[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 1221428
N-[2-(difluoromethoxy)phenyl]-2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1236104
N-(2,4-dimethylphenyl)-2-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 6050944
N-(4-ethylphenyl)-2-[3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 4311304
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715996
2-[(5S)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 1383546
N-(4-bromophenyl)-2-[3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3269032

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
The IUPAC name of [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate (CID 21368987) is [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate.
What is the SMILES notation for [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate is CCN1C(=O)C(CC(=O)Nc2ccccc2OC(C)=O)S/C1=N/c1nccs1.
What is the InChIKey of [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
The InChIKey is HVDTWHKGNIXLOV-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-3-22-16(25)14(28-18(22)21-17-19-8-9-27-17)10-15(24)20-12-6-4-5-7-13(12)26-11(2)23/h4-9,14H,3,10H2,1-2H3,(H,20,24)/b21-18+.
What are the key properties of [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate has a molecular weight of 418.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate is sourced from PubChem (CID 21368987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).