methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate

C16H19NO3S — CID 57014648

IUPACmethyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2c(C)cccc2C)CS1
InChIInChI=1S/C16H19NO3S/c1-11-6-5-7-12(2)15(11)17-8-14(21-10-17)13(9-19-3)16(18)20-4/h5-9H,10H2,1-4H3
InChIKeyCPBFPBZJUKCNHF-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate

methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate (PubChem CID 57014648) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
PubChem CID57014648
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2c(C)cccc2C)CS1
InChIInChI=1S/C16H19NO3S/c1-11-6-5-7-12(2)15(11)17-8-14(21-10-17)13(9-19-3)16(18)20-4/h5-9H,10H2,1-4H3
InChIKeyCPBFPBZJUKCNHF-UHFFFAOYSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate (CID 57014648) is methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)C1=CN(c2c(C)cccc2C)CS1.
What is the InChIKey of methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is CPBFPBZJUKCNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-6-5-7-12(2)15(11)17-8-14(21-10-17)13(9-19-3)16(18)20-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate?
methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 305.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).