methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate

C16H13N5O3S — CID 168548994

IUPACmethyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2sc(NC(C)=O)nc2c1
InChIInChI=1S/C16H13N5O3S/c1-8(22)19-16-20-11-5-10(3-4-12(11)25-16)21-7-9(6-17)13(18)14(21)15(23)24-2/h3-5,7H,18H2,1-2H3,(H,19,20,22)
InChIKeyFTZJBPRIZKJJOY-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.29
Rot. Bonds3

About methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168548994) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168548994
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Namemethyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2sc(NC(C)=O)nc2c1
InChIInChI=1S/C16H13N5O3S/c1-8(22)19-16-20-11-5-10(3-4-12(11)25-16)21-7-9(6-17)13(18)14(21)15(23)24-2/h3-5,7H,18H2,1-2H3,(H,19,20,22)
InChIKeyFTZJBPRIZKJJOY-UHFFFAOYSA-N
XLogP2.29
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
CID 168547229
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
CID 168549431
methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548857
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547198
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate (CID 168548994) is methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2sc(NC(C)=O)nc2c1.
What is the InChIKey of methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is FTZJBPRIZKJJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-8(22)19-16-20-11-5-10(3-4-12(11)25-16)21-7-9(6-17)13(18)14(21)15(23)24-2/h3-5,7H,18H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).