methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate

C20H15N5O2S — CID 168548857

IUPACmethyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C20H15N5O2S/c1-27-20(26)18-17(23)12(9-21)10-25(18)14-4-2-3-11(7-14)19-24-15-6-5-13(22)8-16(15)28-19/h2-8,10H,22-23H2,1H3
InChIKeyIKQYPPSGYKHXSU-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.58
Rot. Bonds3

About methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548857) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548857
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Namemethyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C20H15N5O2S/c1-27-20(26)18-17(23)12(9-21)10-25(18)14-4-2-3-11(7-14)19-24-15-6-5-13(22)8-16(15)28-19/h2-8,10H,22-23H2,1H3
InChIKeyIKQYPPSGYKHXSU-UHFFFAOYSA-N
XLogP3.58
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
CID 168547819
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]pyrrole-2-carboxylate
CID 168549136
methyl 3-amino-4-cyano-1-[3-(1H-imidazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168546967
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548037
methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548744
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168548857) is methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2nc3ccc(N)cc3s2)c1.
What is the InChIKey of methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is IKQYPPSGYKHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-27-20(26)18-17(23)12(9-21)10-25(18)14-4-2-3-11(7-14)19-24-15-6-5-13(22)8-16(15)28-19/h2-8,10H,22-23H2,1H3.
What are the key properties of methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).