methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate

C12H14N2O2S — CID 145277501

IUPACmethyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)c1ncc(CN)s1)C(=O)OC
InChIInChI=1S/C12H14N2O2S/c1-8(4-5-9(2)12(15)16-3)11-14-7-10(6-13)17-11/h4-5,7H,1-2,6,13H2,3H3/b5-4-
InChIKeyYQWAWFPJTZJPKS-PLNGDYQASA-N
MW250.32 g/mol
LogP1.90
Rot. Bonds5

About methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate

methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate (PubChem CID 145277501) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
PubChem CID145277501
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C\C(=C)c1ncc(CN)s1)C(=O)OC
InChIInChI=1S/C12H14N2O2S/c1-8(4-5-9(2)12(15)16-3)11-14-7-10(6-13)17-11/h4-5,7H,1-2,6,13H2,3H3/b5-4-
InChIKeyYQWAWFPJTZJPKS-PLNGDYQASA-N
XLogP1.90
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-5-carboxylate
CID 68297485
[2-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methanamine
CID 145277518
methyl (2E,4E)-6-(5-bromo-1,3-thiazol-2-yl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienoate
CID 163551701
4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019309
Methyl 2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxylate
CID 177760823
Methyl 2-ethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 103243278
Methyl 2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]but-2-enoate
CID 103243301
Methyl 2-ethyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
CID 103267931
Methyl 2-methyl-4-(1,3-thiazol-5-ylmethylamino)but-2-enoate
CID 103267957
Methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate
CID 170487009
Methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate
CID 170495819

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate?
The IUPAC name of methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate (CID 145277501) is methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate is C=C(/C=C\C(=C)c1ncc(CN)s1)C(=O)OC.
What is the InChIKey of methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate?
The InChIKey is YQWAWFPJTZJPKS-PLNGDYQASA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(4-5-9(2)12(15)16-3)11-14-7-10(6-13)17-11/h4-5,7H,1-2,6,13H2,3H3/b5-4-.
What are the key properties of methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate?
methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate has a molecular weight of 250.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 145277501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).