methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate

C11H13N3O3S2 — CID 162655336

IUPACmethyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(/N=C2\NC(=O)CS2)nc1C(C)C
InChIInChI=1S/C11H13N3O3S2/c1-5(2)7-8(9(16)17-3)19-11(13-7)14-10-12-6(15)4-18-10/h5H,4H2,1-3H3,(H,12,13,14,15)
InChIKeyYPSDASGZSFVBQI-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate

methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 162655336) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID162655336
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Namemethyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(/N=C2\NC(=O)CS2)nc1C(C)C
InChIInChI=1S/C11H13N3O3S2/c1-5(2)7-8(9(16)17-3)19-11(13-7)14-10-12-6(15)4-18-10/h5H,4H2,1-3H3,(H,12,13,14,15)
InChIKeyYPSDASGZSFVBQI-UHFFFAOYSA-N
XLogP1.90
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate (CID 162655336) is methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(/N=C2\NC(=O)CS2)nc1C(C)C.
What is the InChIKey of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is YPSDASGZSFVBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-5(2)7-8(9(16)17-3)19-11(13-7)14-10-12-6(15)4-18-10/h5H,4H2,1-3H3,(H,12,13,14,15).
What are the key properties of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 299.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162655336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).