methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C20H18N4O5S — CID 176709322

IUPACmethyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2nc(NC(C)=O)cs2)C1=O)C(=O)OC
InChIInChI=1S/C20H18N4O5S/c1-10(20(28)29-4)21-17(26)11(2)24-8-15-13(6-5-7-14(15)19(24)27)18-23-16(9-30-18)22-12(3)25/h5-7,9H,1-2,8H2,3-4H3,(H,21,26)(H,22,25)
InChIKeyUXCMKJFAIUTKKH-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709322) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709322
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Namemethyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2nc(NC(C)=O)cs2)C1=O)C(=O)OC
InChIInChI=1S/C20H18N4O5S/c1-10(20(28)29-4)21-17(26)11(2)24-8-15-13(6-5-7-14(15)19(24)27)18-23-16(9-30-18)22-12(3)25/h5-7,9H,1-2,8H2,3-4H3,(H,21,26)(H,22,25)
InChIKeyUXCMKJFAIUTKKH-UHFFFAOYSA-N
XLogP2.04
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709322) is methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2nc(NC(C)=O)cs2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is UXCMKJFAIUTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-10(20(28)29-4)21-17(26)11(2)24-8-15-13(6-5-7-14(15)19(24)27)18-23-16(9-30-18)22-12(3)25/h5-7,9H,1-2,8H2,3-4H3,(H,21,26)(H,22,25).
What are the key properties of methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 426.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).