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

C11H13N3O3S2 — CID 162657632

IUPACmethyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nc(/N=C2\NC(=O)CS2)sc1C(=O)OC
InChIInChI=1S/C11H13N3O3S2/c1-3-4-6-8(9(16)17-2)19-11(12-6)14-10-13-7(15)5-18-10/h3-5H2,1-2H3,(H,12,13,14,15)
InChIKeyRWRXULVNUGJIAU-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.73
Rot. Bonds4

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

methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate (PubChem CID 162657632) 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-propyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate
PubChem CID162657632
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Namemethyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nc(/N=C2\NC(=O)CS2)sc1C(=O)OC
InChIInChI=1S/C11H13N3O3S2/c1-3-4-6-8(9(16)17-2)19-11(12-6)14-10-13-7(15)5-18-10/h3-5H2,1-2H3,(H,12,13,14,15)
InChIKeyRWRXULVNUGJIAU-UHFFFAOYSA-N
XLogP1.73
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.73
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-propyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate (CID 162657632) is methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate is CCCc1nc(/N=C2\NC(=O)CS2)sc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate?
The InChIKey is RWRXULVNUGJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-3-4-6-8(9(16)17-2)19-11(12-6)14-10-13-7(15)5-18-10/h3-5H2,1-2H3,(H,12,13,14,15).
What are the key properties of methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate?
methyl 2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-4-propyl-1,3-thiazole-5-carboxylate has a molecular weight of 299.38 g/mol, XLogP of 1.73, 4 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-propyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162657632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).