prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C15H15N3O4S — CID 39149038

IUPACprop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)Cn2cccc2C=O)nc1C
InChIInChI=1S/C15H15N3O4S/c1-3-7-22-14(21)13-10(2)16-15(23-13)17-12(20)8-18-6-4-5-11(18)9-19/h3-6,9H,1,7-8H2,2H3,(H,16,17,20)
InChIKeyHHFGFWVOYFMORN-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.05
Rot. Bonds7

About prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39149038) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39149038
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Nameprop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)Cn2cccc2C=O)nc1C
InChIInChI=1S/C15H15N3O4S/c1-3-7-22-14(21)13-10(2)16-15(23-13)17-12(20)8-18-6-4-5-11(18)9-19/h3-6,9H,1,7-8H2,2H3,(H,16,17,20)
InChIKeyHHFGFWVOYFMORN-UHFFFAOYSA-N
XLogP2.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39149048
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
prop-2-enyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82358531
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
prop-2-enyl 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108796397
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 39149039
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108794819
prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012671

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 39149038) is prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)Cn2cccc2C=O)nc1C.
What is the InChIKey of prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HHFGFWVOYFMORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-3-7-22-14(21)13-10(2)16-15(23-13)17-12(20)8-18-6-4-5-11(18)9-19/h3-6,9H,1,7-8H2,2H3,(H,16,17,20).
What are the key properties of prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39149038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).