methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate

C13H15N3O2S — CID 82543693

IUPACmethyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1sc(C)nc1-c1cnn(C)c1
InChIInChI=1S/C13H15N3O2S/c1-8(5-11(17)18-4)13-12(15-9(2)19-13)10-6-14-16(3)7-10/h5-7H,1-4H3/b8-5+
InChIKeyLFWHLDZDVQPWRP-VMPITWQZSA-N
MW277.35 g/mol
LogP2.43
Rot. Bonds3

About methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate

methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate (PubChem CID 82543693) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
PubChem CID82543693
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1sc(C)nc1-c1cnn(C)c1
InChIInChI=1S/C13H15N3O2S/c1-8(5-11(17)18-4)13-12(15-9(2)19-13)10-6-14-16(3)7-10/h5-7H,1-4H3/b8-5+
InChIKeyLFWHLDZDVQPWRP-VMPITWQZSA-N
XLogP2.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
CID 110447202
methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
CID 82543689
methyl 4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 78916354
1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]ethanone
CID 61059598
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 110447066
methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
CID 110447209
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 82544118
(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447045
N-(2-amino-2-methylpropyl)-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119626848
4-methyl-N-[2-(methylamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 119500921
methyl 3-amino-6-chloro-5-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
CID 155209346

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate (CID 82543693) is methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate is COC(=O)/C=C(\C)c1sc(C)nc1-c1cnn(C)c1.
What is the InChIKey of methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
The InChIKey is LFWHLDZDVQPWRP-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(5-11(17)18-4)13-12(15-9(2)19-13)10-6-14-16(3)7-10/h5-7H,1-4H3/b8-5+.
What are the key properties of methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate has a molecular weight of 277.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate is sourced from PubChem (CID 82543693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).