tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C26H35N3O6S — CID 170970176

IUPACtert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(C(/C=C\C)=C/C=C(C)C)n1)C(=O)NC(=C)C(=O)OC.CC(=O)OC(C)(C)C
InChIInChI=1S/C20H23N3O4S.C6H12O2/c1-7-8-15(10-9-12(2)3)19-23-16(11-28-19)18(25)21-13(4)17(24)22-14(5)20(26)27-6;1-5(7)8-6(2,3)4/h7-11H,4-5H2,1-3,6H3,(H,21,25)(H,22,24);1-4H3/b8-7-,15-10+;
InChIKeyUDRASLLYHHLZIQ-UKXBUECMSA-N
MW517.65 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 170970176) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
PubChem CID170970176
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Nametert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)c1csc(C(/C=C\C)=C/C=C(C)C)n1)C(=O)NC(=C)C(=O)OC.CC(=O)OC(C)(C)C
InChIInChI=1S/C20H23N3O4S.C6H12O2/c1-7-8-15(10-9-12(2)3)19-23-16(11-28-19)18(25)21-13(4)17(24)22-14(5)20(26)27-6;1-5(7)8-6(2,3)4/h7-11H,4-5H2,1-3,6H3,(H,21,25)(H,22,24);1-4H3/b8-7-,15-10+;
InChIKeyUDRASLLYHHLZIQ-UKXBUECMSA-N
XLogP4.46
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 170970176) is tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(C(/C=C\C)=C/C=C(C)C)n1)C(=O)NC(=C)C(=O)OC.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
The InChIKey is UDRASLLYHHLZIQ-UKXBUECMSA-N. The full InChI is InChI=1S/C20H23N3O4S.C6H12O2/c1-7-8-15(10-9-12(2)3)19-23-16(11-28-19)18(25)21-13(4)17(24)22-14(5)20(26)27-6;1-5(7)8-6(2,3)4/h7-11H,4-5H2,1-3,6H3,(H,21,25)(H,22,24);1-4H3/b8-7-,15-10+;.
What are the key properties of tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?
tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 517.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;methyl 2-[2-[[2-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 170970176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).