(E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole

C34H46N2O3S — CID 142213463

IUPAC(E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole
SMILESC/C=C(\C)C(=O)O.C=C(C)NC(=C)c1cc(C)cc(OCc2ccccc2C)c1.CCCCCc1scnc1C
InChIInChI=1S/C20H23NO.C9H15NS.C5H8O2/c1-14(2)21-17(5)19-10-15(3)11-20(12-19)22-13-18-9-7-6-8-16(18)4;1-3-4-5-6-9-8(2)10-7-11-9;1-3-4(2)5(6)7/h6-12,21H,1,5,13H2,2-4H3;7H,3-6H2,1-2H3;3H,1-2H3,(H,6,7)/b;;4-3+
InChIKeyYZAJIYQLFJUHCP-VJJINTEWSA-N
MW562.82 g/mol
LogP9.20
Rot. Bonds11

About (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole

(E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole (PubChem CID 142213463) has the molecular formula C34H46N2O3S and a molecular weight of 562.82 g/mol. Its IUPAC name is (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole.

Molecular Properties

Compound Name(E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole
PubChem CID142213463
Molecular FormulaC34H46N2O3S
Molecular Weight562.82 g/mol
Exact Mass562.32
IUPAC Name(E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole
SMILESC/C=C(\C)C(=O)O.C=C(C)NC(=C)c1cc(C)cc(OCc2ccccc2C)c1.CCCCCc1scnc1C
InChIInChI=1S/C20H23NO.C9H15NS.C5H8O2/c1-14(2)21-17(5)19-10-15(3)11-20(12-19)22-13-18-9-7-6-8-16(18)4;1-3-4-5-6-9-8(2)10-7-11-9;1-3-4(2)5(6)7/h6-12,21H,1,5,13H2,2-4H3;7H,3-6H2,1-2H3;3H,1-2H3,(H,6,7)/b;;4-3+
InChIKeyYZAJIYQLFJUHCP-VJJINTEWSA-N
XLogP9.20
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole with MolForge

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Related Compounds

1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene
CID 142213415
3-[(2-methylphenyl)methoxy]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-N-pyrazin-2-ylbenzamide
CID 59735778
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethenamine
CID 142213579
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
N-[(2-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 62069766
2-(2-methylphenoxy)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 110718457
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine
CID 142213590
4-[(2-methylphenyl)methoxy]benzohydrazide
CID 17349910

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole?
The IUPAC name of (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole (CID 142213463) is (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole.
What is the SMILES notation for (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole?
The canonical SMILES for (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole is C/C=C(\C)C(=O)O.C=C(C)NC(=C)c1cc(C)cc(OCc2ccccc2C)c1.CCCCCc1scnc1C.
What is the InChIKey of (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole?
The InChIKey is YZAJIYQLFJUHCP-VJJINTEWSA-N. The full InChI is InChI=1S/C20H23NO.C9H15NS.C5H8O2/c1-14(2)21-17(5)19-10-15(3)11-20(12-19)22-13-18-9-7-6-8-16(18)4;1-3-4-5-6-9-8(2)10-7-11-9;1-3-4(2)5(6)7/h6-12,21H,1,5,13H2,2-4H3;7H,3-6H2,1-2H3;3H,1-2H3,(H,6,7)/b;;4-3+.
What are the key properties of (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole?
(E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole has a molecular weight of 562.82 g/mol, XLogP of 9.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enoic acid;N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]prop-1-en-2-amine;4-methyl-5-pentyl-1,3-thiazole is sourced from PubChem (CID 142213463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).