methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate

C14H11N3O3S — CID 146190126

IUPACmethyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)CC#N)n2)cc1
InChIInChI=1S/C14H11N3O3S/c1-20-13(19)10-4-2-9(3-5-10)11-8-21-14(16-11)17-12(18)6-7-15/h2-5,8H,6H2,1H3,(H,16,17,18)
InChIKeyICWZOGODOGTHMN-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 146190126) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
PubChem CID146190126
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Namemethyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)CC#N)n2)cc1
InChIInChI=1S/C14H11N3O3S/c1-20-13(19)10-4-2-9(3-5-10)11-8-21-14(16-11)17-12(18)6-7-15/h2-5,8H,6H2,1H3,(H,16,17,18)
InChIKeyICWZOGODOGTHMN-UHFFFAOYSA-N
XLogP2.45
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
methyl 4-[2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 43951125
methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 30515195
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 5100614
methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
CID 17424348
methyl 4-[2-[[2-(2-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121023796
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 2356872
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate
CID 41274445
2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3324498
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate (CID 146190126) is methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)CC#N)n2)cc1.
What is the InChIKey of methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is ICWZOGODOGTHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-20-13(19)10-4-2-9(3-5-10)11-8-21-14(16-11)17-12(18)6-7-15/h2-5,8H,6H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 301.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 146190126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).