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

C16H17NO3S — CID 110447202

IUPACmethyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1sc(C)nc1-c1ccccc1OC
InChIInChI=1S/C16H17NO3S/c1-10(9-14(18)20-4)16-15(17-11(2)21-16)12-7-5-6-8-13(12)19-3/h5-9H,1-4H3/b10-9+
InChIKeyKRHDQKFBLXNNAM-MDZDMXLPSA-N
MW303.38 g/mol
LogP3.70
Rot. Bonds4

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

methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate (PubChem CID 110447202) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
PubChem CID110447202
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1sc(C)nc1-c1ccccc1OC
InChIInChI=1S/C16H17NO3S/c1-10(9-14(18)20-4)16-15(17-11(2)21-16)12-7-5-6-8-13(12)19-3/h5-9H,1-4H3/b10-9+
InChIKeyKRHDQKFBLXNNAM-MDZDMXLPSA-N
XLogP3.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate
CID 110447235
methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
CID 82543693
2-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 39362994
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
1-[4-(2-methoxy-5-methylphenyl)-2-methyl-1,3-thiazol-5-yl]ethanone
CID 82541050
methyl 4-(2-chlorophenyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 86660450
(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447102
(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 82544118
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 110447066
5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 69147260

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate (CID 110447202) is methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate is COC(=O)/C=C(\C)c1sc(C)nc1-c1ccccc1OC.
What is the InChIKey of methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate?
The InChIKey is KRHDQKFBLXNNAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10(9-14(18)20-4)16-15(17-11(2)21-16)12-7-5-6-8-13(12)19-3/h5-9H,1-4H3/b10-9+.
What are the key properties of methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate?
methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate has a molecular weight of 303.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate is sourced from PubChem (CID 110447202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).