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

C14H13NO3S — CID 17429631

IUPACmethyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1csc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C14H13NO3S/c1-17-12-6-3-10(4-7-12)14-15-11(9-19-14)5-8-13(16)18-2/h3-9H,1-2H3/b8-5+
InChIKeyWAFWXZQGFWAMJZ-VMPITWQZSA-N
MW275.33 g/mol
LogP3.00
Rot. Bonds4

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

methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 17429631) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID17429631
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1csc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C14H13NO3S/c1-17-12-6-3-10(4-7-12)14-15-11(9-19-14)5-8-13(16)18-2/h3-9H,1-2H3/b8-5+
InChIKeyWAFWXZQGFWAMJZ-VMPITWQZSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.00
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 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enoate
CID 10891728
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 129377382
ethyl (E)-3-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 67526445
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78905666
(E)-N-ethyl-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27007322
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate
CID 87853409

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate (CID 17429631) is methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate is COC(=O)/C=C/c1csc(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is WAFWXZQGFWAMJZ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-17-12-6-3-10(4-7-12)14-15-11(9-19-14)5-8-13(16)18-2/h3-9H,1-2H3/b8-5+.
What are the key properties of methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate?
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 275.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 17429631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).