methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate

C10H10N4O2S — CID 80575367

IUPACmethyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N(CC#N)CC#N)n1
InChIInChI=1S/C10H10N4O2S/c1-16-9(15)6-8-7-17-10(13-8)14(4-2-11)5-3-12/h7H,4-6H2,1H3
InChIKeyBUCWTGZCZKLFOY-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.71
Rot. Bonds5

About methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 80575367) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID80575367
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Namemethyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N(CC#N)CC#N)n1
InChIInChI=1S/C10H10N4O2S/c1-16-9(15)6-8-7-17-10(13-8)14(4-2-11)5-3-12/h7H,4-6H2,1H3
InChIKeyBUCWTGZCZKLFOY-UHFFFAOYSA-N
XLogP0.71
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575232
methyl 2-[2-(dipropylamino)-1,3-thiazol-4-yl]acetate
CID 80575671
methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575733
methyl 2-[2-[2,2-dimethylpropyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575881
methyl 2-[2-[3-methoxypropyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576775
ethyl 2-[2-[2-cyanoethyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575673
ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575808
methyl 2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575730
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
methyl 2-[2-[methyl(2-thiophen-2-ylethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576618
methyl 2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]acetate
CID 80574854

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate (CID 80575367) is methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(N(CC#N)CC#N)n1.
What is the InChIKey of methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BUCWTGZCZKLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-16-9(15)6-8-7-17-10(13-8)14(4-2-11)5-3-12/h7H,4-6H2,1H3.
What are the key properties of methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 250.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).