methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate

C16H16N2O3S — CID 17423421

IUPACmethyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/c2csc(C)n2)cc1
InChIInChI=1S/C16H16N2O3S/c1-11-18-14(10-22-11)7-8-15(19)17-9-12-3-5-13(6-4-12)16(20)21-2/h3-8,10H,9H2,1-2H3,(H,17,19)/b8-7+
InChIKeyHPVCSMMFVXIBBJ-BQYQJAHWSA-N
MW316.38 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate

methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate (PubChem CID 17423421) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
PubChem CID17423421
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/c2csc(C)n2)cc1
InChIInChI=1S/C16H16N2O3S/c1-11-18-14(10-22-11)7-8-15(19)17-9-12-3-5-13(6-4-12)16(20)21-2/h3-8,10H,9H2,1-2H3,(H,17,19)/b8-7+
InChIKeyHPVCSMMFVXIBBJ-BQYQJAHWSA-N
XLogP2.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate with MolForge

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Related Compounds

(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55701110
(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 37423715
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39961753
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate (CID 17423421) is methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)/C=C/c2csc(C)n2)cc1.
What is the InChIKey of methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate?
The InChIKey is HPVCSMMFVXIBBJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-18-14(10-22-11)7-8-15(19)17-9-12-3-5-13(6-4-12)16(20)21-2/h3-8,10H,9H2,1-2H3,(H,17,19)/b8-7+.
What are the key properties of methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate?
methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate has a molecular weight of 316.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate is sourced from PubChem (CID 17423421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).