methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate

C13H17N3O3S — CID 139218450

IUPACmethyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
SMILESC=CC/N=C1\SC(=O)/C(=C\C(=O)OC)N1/N=C/C(C)C
InChIInChI=1S/C13H17N3O3S/c1-5-6-14-13-16(15-8-9(2)3)10(12(18)20-13)7-11(17)19-4/h5,7-9H,1,6H2,2-4H3/b10-7+,14-13-,15-8+
InChIKeyCSQQWILLFQBONW-DSJOGKGUSA-N
MW295.36 g/mol
LogP1.80
Rot. Bonds5

About methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate

methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate (PubChem CID 139218450) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
PubChem CID139218450
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate
SMILESC=CC/N=C1\SC(=O)/C(=C\C(=O)OC)N1/N=C/C(C)C
InChIInChI=1S/C13H17N3O3S/c1-5-6-14-13-16(15-8-9(2)3)10(12(18)20-13)7-11(17)19-4/h5,7-9H,1,6H2,2-4H3/b10-7+,14-13-,15-8+
InChIKeyCSQQWILLFQBONW-DSJOGKGUSA-N
XLogP1.80
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate (CID 139218450) is methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate is C=CC/N=C1\SC(=O)/C(=C\C(=O)OC)N1/N=C/C(C)C.
What is the InChIKey of methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
The InChIKey is CSQQWILLFQBONW-DSJOGKGUSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-5-6-14-13-16(15-8-9(2)3)10(12(18)20-13)7-11(17)19-4/h5,7-9H,1,6H2,2-4H3/b10-7+,14-13-,15-8+.
What are the key properties of methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate?
methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-[(E)-2-methylpropylideneamino]-5-oxo-2-prop-2-enylimino-1,3-thiazolidin-4-ylidene]acetate is sourced from PubChem (CID 139218450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).