2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate

C15H14N3O5S2- — CID 135593815

IUPAC2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1ccc([C@@H]2SCC(=O)N2/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C15H15N3O5S2/c1-23-9-4-2-8(3-5-9)14-18(11(19)7-24-14)17-15-16-13(22)10(25-15)6-12(20)21/h2-5,10,14H,6-7H2,1H3,(H,20,21)(H,16,17,22)/p-1/t10-,14-/m0/s1
InChIKeyBZXFDCQZGGBAJN-HZMBPMFUSA-M
MW380.43 g/mol
LogP-0.09
Rot. Bonds5

About 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 135593815) has the molecular formula C15H14N3O5S2- and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID135593815
Molecular FormulaC15H14N3O5S2-
Molecular Weight380.43 g/mol
Exact Mass380.04
IUPAC Name2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1ccc([C@@H]2SCC(=O)N2/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1
InChIInChI=1S/C15H15N3O5S2/c1-23-9-4-2-8(3-5-9)14-18(11(19)7-24-14)17-15-16-13(22)10(25-15)6-12(20)21/h2-5,10,14H,6-7H2,1H3,(H,20,21)(H,16,17,22)/p-1/t10-,14-/m0/s1
InChIKeyBZXFDCQZGGBAJN-HZMBPMFUSA-M
XLogP-0.09
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 135593815) is 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate is COc1ccc([C@@H]2SCC(=O)N2/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1.
What is the InChIKey of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is BZXFDCQZGGBAJN-HZMBPMFUSA-M. The full InChI is InChI=1S/C15H15N3O5S2/c1-23-9-4-2-8(3-5-9)14-18(11(19)7-24-14)17-15-16-13(22)10(25-15)6-12(20)21/h2-5,10,14H,6-7H2,1H3,(H,20,21)(H,16,17,22)/p-1/t10-,14-/m0/s1.
What are the key properties of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 380.43 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135593815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).