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

C15H20N4O2S — CID 110447209

IUPACmethyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
SMILESCNc1nc(-c2c(C)nn(C)c2C)c(/C(C)=C/C(=O)OC)s1
InChIInChI=1S/C15H20N4O2S/c1-8(7-11(20)21-6)14-13(17-15(16-4)22-14)12-9(2)18-19(5)10(12)3/h7H,1-6H3,(H,16,17)/b8-7+
InChIKeyKHSAYSDDYJTJRE-BQYQJAHWSA-N
MW320.42 g/mol
LogP2.78
Rot. Bonds4

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

methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate (PubChem CID 110447209) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
PubChem CID110447209
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Namemethyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
SMILESCNc1nc(-c2c(C)nn(C)c2C)c(/C(C)=C/C(=O)OC)s1
InChIInChI=1S/C15H20N4O2S/c1-8(7-11(20)21-6)14-13(17-15(16-4)22-14)12-9(2)18-19(5)10(12)3/h7H,1-6H3,(H,16,17)/b8-7+
InChIKeyKHSAYSDDYJTJRE-BQYQJAHWSA-N
XLogP2.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
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 (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate (CID 110447209) is methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate is CNc1nc(-c2c(C)nn(C)c2C)c(/C(C)=C/C(=O)OC)s1.
What is the InChIKey of methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
The InChIKey is KHSAYSDDYJTJRE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-8(7-11(20)21-6)14-13(17-15(16-4)22-14)12-9(2)18-19(5)10(12)3/h7H,1-6H3,(H,16,17)/b8-7+.
What are the key properties of methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate?
methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate has a molecular weight of 320.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate is sourced from PubChem (CID 110447209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).