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

C17H16N2O3S — CID 87853409

IUPACmethyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/c2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C17H16N2O3S/c1-12(20)18-17-19-15(11-23-17)9-7-13-3-5-14(6-4-13)8-10-16(21)22-2/h3-11H,1-2H3,(H,18,19,20)/b9-7+,10-8+
InChIKeyDMMKZSCNXOYYSV-FIFLTTCUSA-N
MW328.39 g/mol
LogP3.46
Rot. Bonds5

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

methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate (PubChem CID 87853409) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate
PubChem CID87853409
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/c2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C17H16N2O3S/c1-12(20)18-17-19-15(11-23-17)9-7-13-3-5-14(6-4-13)8-10-16(21)22-2/h3-11H,1-2H3,(H,18,19,20)/b9-7+,10-8+
InChIKeyDMMKZSCNXOYYSV-FIFLTTCUSA-N
XLogP3.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]acetic acid
CID 87597036
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid
CID 173025649
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid
CID 87182657

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate (CID 87853409) is methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C/c2csc(NC(C)=O)n2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate?
The InChIKey is DMMKZSCNXOYYSV-FIFLTTCUSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12(20)18-17-19-15(11-23-17)9-7-13-3-5-14(6-4-13)8-10-16(21)22-2/h3-11H,1-2H3,(H,18,19,20)/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate has a molecular weight of 328.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 87853409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).