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

C13H17N3O4S — CID 84573294

IUPACmethyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCN(CC(=O)Nc1nc(C)c(C(=O)OC)s1)C(C)=O
InChIInChI=1S/C13H17N3O4S/c1-5-6-16(9(3)17)7-10(18)15-13-14-8(2)11(21-13)12(19)20-4/h5H,1,6-7H2,2-4H3,(H,14,15,18)
InChIKeyAUFPDYMIIXSGCZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.21
Rot. Bonds6

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

methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 84573294) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID84573294
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCN(CC(=O)Nc1nc(C)c(C(=O)OC)s1)C(C)=O
InChIInChI=1S/C13H17N3O4S/c1-5-6-16(9(3)17)7-10(18)15-13-14-8(2)11(21-13)12(19)20-4/h5H,1,6-7H2,2-4H3,(H,14,15,18)
InChIKeyAUFPDYMIIXSGCZ-UHFFFAOYSA-N
XLogP1.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4229838
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60594501
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3582528
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 17100024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 84573294) is methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCN(CC(=O)Nc1nc(C)c(C(=O)OC)s1)C(C)=O.
What is the InChIKey of methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AUFPDYMIIXSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-5-6-16(9(3)17)7-10(18)15-13-14-8(2)11(21-13)12(19)20-4/h5H,1,6-7H2,2-4H3,(H,14,15,18).
What are the key properties of methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84573294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).