methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate

C8H8N2O3S — CID 153387484

IUPACmethyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate
SMILESC=CC(=O)Nc1nc(C(=O)OC)cs1
InChIInChI=1S/C8H8N2O3S/c1-3-6(11)10-8-9-5(4-14-8)7(12)13-2/h3-4H,1H2,2H3,(H,9,10,11)
InChIKeyYQXSCBPPEMEYGZ-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate

methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate (PubChem CID 153387484) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate
PubChem CID153387484
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Namemethyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate
SMILESC=CC(=O)Nc1nc(C(=O)OC)cs1
InChIInChI=1S/C8H8N2O3S/c1-3-6(11)10-8-9-5(4-14-8)7(12)13-2/h3-4H,1H2,2H3,(H,9,10,11)
InChIKeyYQXSCBPPEMEYGZ-UHFFFAOYSA-N
XLogP1.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.05
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

N-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 153387397
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 155557257
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 43405521
methyl 2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-1,3-thiazole-4-carboxylate
CID 141162652
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
methyl 2-[(5-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 107587138
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279

Frequently Asked Questions

What is the IUPAC name of methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate (CID 153387484) is methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate is C=CC(=O)Nc1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is YQXSCBPPEMEYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-3-6(11)10-8-9-5(4-14-8)7(12)13-2/h3-4H,1H2,2H3,(H,9,10,11).
What are the key properties of methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate?
methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 212.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 153387484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).