methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate

C14H14N2O2S — CID 169479704

IUPACmethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-c2nc(N)sc2C)cc1
InChIInChI=1S/C14H14N2O2S/c1-9-13(16-14(15)19-9)11-6-3-10(4-7-11)5-8-12(17)18-2/h3-8H,1-2H3,(H2,15,16)
InChIKeyPBGBFAGVUBDIBH-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate

methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate (PubChem CID 169479704) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate
PubChem CID169479704
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-c2nc(N)sc2C)cc1
InChIInChI=1S/C14H14N2O2S/c1-9-13(16-14(15)19-9)11-6-3-10(4-7-11)5-8-12(17)18-2/h3-8H,1-2H3,(H2,15,16)
InChIKeyPBGBFAGVUBDIBH-UHFFFAOYSA-N
XLogP2.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol
CID 170479271
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(E)-3-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7916085
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
ethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydroxypropanoate
CID 171867072
(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 18205332
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate (CID 169479704) is methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(-c2nc(N)sc2C)cc1.
What is the InChIKey of methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate?
The InChIKey is PBGBFAGVUBDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-13(16-14(15)19-9)11-6-3-10(4-7-11)5-8-12(17)18-2/h3-8H,1-2H3,(H2,15,16).
What are the key properties of methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate?
methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate has a molecular weight of 274.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 169479704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).