ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate

C13H16N4O3S — CID 154044520

IUPACethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC#CCCC(=O)NC(N)=Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C13H16N4O3S/c1-4-6-7-9(18)16-12(14)17-13-15-8(3)10(21-13)11(19)20-5-2/h1H,5-7H2,2-3H3,(H3,14,15,16,17,18)
InChIKeyPKMZVKZEEHEWKW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.10
Rot. Bonds5

About ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 154044520) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID154044520
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC#CCCC(=O)NC(N)=Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C13H16N4O3S/c1-4-6-7-9(18)16-12(14)17-13-15-8(3)10(21-13)11(19)20-5-2/h1H,5-7H2,2-3H3,(H3,14,15,16,17,18)
InChIKeyPKMZVKZEEHEWKW-UHFFFAOYSA-N
XLogP1.10
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-amino-4-methylthiazole-5-carboxylate
CID 343747
Methyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
CID 713653
2-Methylpropyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
CID 735344
Ethyl 2-[(4-chlorobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1743846
Ethyl 4-methyl-2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 1620237
Ethyl 4-methyl-2-(2,2,2-trifluoroacetamido)thiazole-5-carboxylate
CID 719081
Ethyl4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2245402
Ethyl 2-[acetyl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 886209
Ethyl 2-(butoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1562711
Ethyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 718607
Ethyl 2-(acetylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 346929
4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxobutanoic acid
CID 4179321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 154044520) is ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is C#CCCC(=O)NC(N)=Nc1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PKMZVKZEEHEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-6-7-9(18)16-12(14)17-13-15-8(3)10(21-13)11(19)20-5-2/h1H,5-7H2,2-3H3,(H3,14,15,16,17,18).
What are the key properties of ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino-(pent-4-ynoylamino)methylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154044520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).