methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate

C23H22N2O5S — CID 14748505

IUPACmethyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
SMILESCO/C=C(\C(=O)OC)N(C)c1nc(-c2ccc(-c3ccccc3)cc2)c(C(=O)OC)s1
InChIInChI=1S/C23H22N2O5S/c1-25(18(14-28-2)21(26)29-3)23-24-19(20(31-23)22(27)30-4)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,1-4H3/b18-14+
InChIKeyMQMVXPKGOHSNDC-NBVRZTHBSA-N
MW438.51 g/mol
LogP4.36
Rot. Bonds7

About methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate

methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 14748505) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID14748505
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namemethyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
SMILESCO/C=C(\C(=O)OC)N(C)c1nc(-c2ccc(-c3ccccc3)cc2)c(C(=O)OC)s1
InChIInChI=1S/C23H22N2O5S/c1-25(18(14-28-2)21(26)29-3)23-24-19(20(31-23)22(27)30-4)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,1-4H3/b18-14+
InChIKeyMQMVXPKGOHSNDC-NBVRZTHBSA-N
XLogP4.36
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate (CID 14748505) is methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate is CO/C=C(\C(=O)OC)N(C)c1nc(-c2ccc(-c3ccccc3)cc2)c(C(=O)OC)s1.
What is the InChIKey of methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is MQMVXPKGOHSNDC-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-25(18(14-28-2)21(26)29-3)23-24-19(20(31-23)22(27)30-4)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,1-4H3/b18-14+.
What are the key properties of methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-methylamino]-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 14748505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).